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Journal articles on the topic 'Electronic Structure - Chemical Hydrogen Storage'

Author: Grafiati

Published: 7 September 2023

Last updated: 31 July 2025

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1

Szarek, Pawel, Kouhei Watanabe, Kazuhide Ichikawa, and Akitomo Tachibana. "Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage." Materials Science Forum 638-642 (January 2010): 1137–42. http://dx.doi.org/10.4028/www.scientific.net/msf.638-642.1137.

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We report the new structures of aluminum hydrides derived from the Al4 tetrahedral cages. We perform ab initio quantum chemical calculation for these new aluminum hydrides. Our calculation of binding energies of the new aluminum hydrides reveal that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al-H bonds decreases. We also calculate electronic stress tensor to evaluate the chemical bonds of these hydrides. As a result, we find that the bonds of the Al4 tetrahedral cage are strengthened as more hydrogen atoms are adsorbed on the aluminum hydrides

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2

Cai, Yingxiang, Jiamin Xiong, Yabo Liu, and Xuechun Xu. "Electronic structure and chemical hydrogen storage of a porous sp3 tetragonal BC2N compound." Journal of Alloys and Compounds 724 (November 2017): 229–33. http://dx.doi.org/10.1016/j.jallcom.2017.06.343.

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3

Ichikawa, Kazuhide, Yuji Ikeda, Ryo Terashima, and Akitomo Tachibana. "Aluminum Hydride Clusters as Hydrogen Storage Materials and their Electronic Stress Tensor Analysis." Materials Science Forum 706-709 (January 2012): 1539–44. http://dx.doi.org/10.4028/www.scientific.net/msf.706-709.1539.

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We study the chemical bonds of small Al clusters (Aln, n=2-8) and hydrogenated Al clusters (AlnHm , n=1-8 and m=1,2) using electronic stress tensor. We calculate the bond order based on energy density for these clusters. We also study the electronic structure under the presence of electronic current by the electronic stress tensor for AlH3 molecule.

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4

Seo, Okkyun, Jaemyung Kim, Akhil Tayal, et al. "The relationship between crystalline disorder and electronic structure of Pd nanoparticles and their hydrogen storage properties." RSC Advances 9, no. 37 (2019): 21311–17. http://dx.doi.org/10.1039/c9ra02942g.

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Smaller Pd nanoparticles have a high degree of disordering and a lower coordination number on the surface part, which causes a change in electronic structure to have different hydrogen storage properties.

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5

Morinaga, Masahiko, and Hiroshi Yukawa. "Characteristics of Electronic Structures and Chemical Bonding in Hydrogen-Storage Compounds." Materials Science Forum 426-432 (August 2003): 2237–42. http://dx.doi.org/10.4028/www.scientific.net/msf.426-432.2237.

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6

Zhang, Jun-Jun, Meng-Yang Li, Xiang Li, et al. "Chromium-Modified Ultrathin CoFe LDH as High-Efficiency Electrode for Hydrogen Evolution Reaction." Nanomaterials 12, no. 7 (2022): 1227. http://dx.doi.org/10.3390/nano12071227.

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Hydrogen evolution reaction (HER) has a dominant function in energy conversion and storage because it supplies a most effective way for converting electricity into sustainable high-purity hydrogen. Layered double hydroxides (LDHs) have shown promising performance in the process of electrochemical water oxidation (a half-reaction for water splitting). Nevertheless, HER properties have not been well released due to the structural characteristics of related materials. Herein, a simple and scalable tactics is developed to synthesize chromium-doped CoFe LDH (CoFeCr LDH). Thanks to oxygen vacancy, o

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Cui, Hong, Ying Zhang, Weizhi Tian, et al. "A study on hydrogen storage performance of Ti decorated vacancies graphene structure on the first principle." RSC Advances 11, no. 23 (2021): 13912–18. http://dx.doi.org/10.1039/d1ra00214g.

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8

Gao, Peng, Zonghang Liu, Jiefeng Diao, et al. "Calculated Outstanding Energy-Storage Media by Aluminum-Decorated Carbon Nitride (g-C3N4): Elucidating the Synergistic Effects of Electronic Structure Tuning and Localized Electron Redistribution." Crystals 13, no. 4 (2023): 655. http://dx.doi.org/10.3390/cryst13040655.

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Hydrogen, as an important clean energy source, is difficult to store and transport, which hinders its applications in real practice. Developing robust yet affordable storage media remains to be a challenge for scientists. In this study, Ab Initio Molecular Dynamics (AIMD) simulations were employed to evaluate the performance of aluminum (Al) decorated carbon nitride (g-C3N4, heptazine structure) in hydrogen storage; and a benchmarking study with Mg-doped g-C3N4 was also performed to provide theoretical insights for future study. We found that each 2 × 2 supercell can accommodate four Al atoms,

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9

Gao, Peng, Xihao Chen, Jiwen Li, et al. "Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media." Nanomaterials 12, no. 15 (2022): 2580. http://dx.doi.org/10.3390/nano12152580.

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Density functional theory (DFT) calculations were employed to solve the electronic structure of aluminum (Al)-doped g-CN and further to evaluate its performance in hydrogen storage. Within our configurations, each 2 × 2 supercell of this two-dimensional material can accommodate four Al atoms, and there exist chemical bonding and partial charge transfer between pyridinic nitrogen (N) and Al atoms. The doped Al atom loses electrons and tends to be electronically positive; moreover, a local electronic field can be formed around itself, inducing the adsorbed H2 molecules to be polarized. The polar

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10

Husain, Munavvar. "(Digital Presentation) Designing New Complex Hydrides Based on Transition Metals for Hydrogen Storage Applications." ECS Meeting Abstracts MA2023-02, no. 8 (2023): 3290. http://dx.doi.org/10.1149/ma2023-0283290mtgabs.

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The widespread implementation of the hydrogen economy demands access to materials with a high weight percentage of hydrogen. Mg-based hydrogen storage alloys have become a research hot-spot in recent years owing to their high hydrogen storage capacity, good reversibility of hydrogen absorption/desorption, low cost, and abundant resources. However, high decomposition temperature of Mg-based hydrides limits their practical usage. Hydrogen is lightest of all elements, typically it need large volumes or high pressures to store appreciable amount of hydrogen. To overcome these challenges research a

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11

Hongxia, Wang, H. L. Zhang Kelvin, P. Hofmann Jan, A. de la Peña O'Shea Victor, and E. Oropeza Freddy. "The electronic structure of transition metal oxides for oxygen evolution reaction." Journal of Materials Chemistry A 9, no. 2021 (2021): 19465. https://doi.org/10.5281/zenodo.7692408.

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Electrolysis of water to produce hydrogen and oxygen is a promising pathway for the storage of renewable energy in form of chemical fuels. The efficiency of the overall process is usually limited by the sluggish kinetics of the oxygen evolution reaction (OER) due to a complex four-electron/proton transfer mechanism. Therefore, the most crucial step for water electrolysis to become a widespread industrial process is to develop efficient electrocatalysts capable of driving the OER at a low overpotential. In this article, we present a review of the recent understanding of low-cost transition meta

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12

Bhuyan, Md Murshed, and Jae-Ho Jeong. "Gels/Hydrogels in Different Devices/Instruments—A Review." Gels 10, no. 9 (2024): 548. http://dx.doi.org/10.3390/gels10090548.

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Owing to their physical and chemical properties and stimuli-responsive nature, gels and hydrogels play vital roles in diverse application fields. The three-dimensional polymeric network structure of hydrogels is considered an alternative to many materials, such as conductors, ordinary films, constituent components of machines and robots, etc. The most recent applications of gels are in different devices like sensors, actuators, flexible screens, touch panels, flexible storage, solar cells, batteries, and electronic skin. This review article addresses the devices where gels are used, the progre

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13

Rodenburg, Hendrik Pieter, Vasileios Kyriakou, Nongnuch Artrith, and Peter Ngene. "Mixed Ionic-Electronic Conductivity in Oxygen-Free K₂NiF₄-Type Hydrides." ECS Meeting Abstracts MA2023-02, no. 46 (2023): 2213. http://dx.doi.org/10.1149/ma2023-02462213mtgabs.

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Hydride-ion conductors and mixed hydride-electronic conductors are promising materials for numerous applications, for example as catalysts, catalyst supports or promoters for hydrogenation reactions, especially ammonia or methanol production. They could also be used in (electro)chemical energy conversion and storage devices such as batteries, fuel cells and reversible hydrogen storage systems. Therefore, there is a major interest in hydride-ion conductors with high conductivity at moderate temperatures. Many presently known hydride-ion conductors are oxyhydrides, of which a large number have t

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14

Skryabina, N. E., Vladimir M. Pinyugzhanin, and Daniel Fruchart. "Relationship between Micro-/Nano-Structure and Stress Development in TM-Doped Mg-Based Alloys Absorbing Hydrogen." Solid State Phenomena 194 (November 2012): 237–44. http://dx.doi.org/10.4028/www.scientific.net/ssp.194.237.

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In the most recent years, MgH2has attracted considerable attention for reversible hydrogen storage purposes because of a large 7.6 w% H-uptake, single plateau reaction at low pressure and abundance of metal. If the Mg ↔ H reactions take place at rather high temperature (> 300°C), the kinetic remains very low. However, early transition metal based additives (Ti, V, Nb...) improve dramatically the kinetics of hydrogen absorption/desorption, while having no essential impact on the reversible sorption capacity. Systematic analysis of many experimental data led to question chemical, physical, me

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15

Maitra, S., R. Mitra, and T. K. Nath. "Aqueous Mg-Ion Supercapacitor and Bi-Functional Electrocatalyst Based on MgTiO3 Nanoparticles." Journal of Nanoscience and Nanotechnology 21, no. 12 (2021): 6217–26. http://dx.doi.org/10.1166/jnn.2021.19321.

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Supercapacitor and hydrogen-based fuel cells are cheap and environmental-friendly next-generation energy storage devices that are intended to replace Lithium-ion batteries. Metal oxide nanostructures having perovskite crystal structure have been found to exhibit unique electrochemical properties owing to its unique electronic band structure and multiple redox-active ions. Herein, MgTiO3 nanoparticles (MTO-1) were synthesized by wet-chemical sol–gel technique with an average particle size of 50–55 nm, which exhibited superior supercapacitor performance of capacitance (C) = 25 F/g (at 0.25 A/g),

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16

Uliasz-Misiak, Barbara, Joanna Lewandowska-Śmierzchalska, Rafał Matuła, and Radosław Tarkowski. "Prospects for the Implementation of Underground Hydrogen Storage in the EU." Energies 15, no. 24 (2022): 9535. http://dx.doi.org/10.3390/en15249535.

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The hydrogen economy is one of the possible directions of development for the European Union economy, which in the perspective of 2050, can ensure climate neutrality for the member states. The use of hydrogen in the economy on a larger scale requires the creation of a storage system. Due to the necessary volumes, the best sites for storage are geological structures (salt caverns, oil and gas deposits or aquifers). This article presents an analysis of prospects for large-scale underground hydrogen storage in geological structures. The political conditions for the implementation of the hydrogen

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17

Ao, Rui, Ruihua Lu, Guanghui Leng, Youran Zhu, Fuwu Yan, and Qinghua Yu. "A Review on Numerical Simulation of Hydrogen Production from Ammonia Decomposition." Energies 16, no. 2 (2023): 921. http://dx.doi.org/10.3390/en16020921.

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Ammonia (NH3) is regarded as a promising medium of hydrogen storage, due to its large hydrogen storage density, decent performance on safety and moderate storage conditions. On the user side, NH3 is generally required to decompose into hydrogen for utilization in fuel cells, and therefore it is vital for the NH3-based hydrogen storage technology development to study NH3 decomposition processes and improve the decomposition efficiency. Numerical simulation has become a powerful tool for analyzing the NH3 decomposition processes since it can provide a revealing insight into the heat and mass tra

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18

Tesfaye, Robel Mehari, Po-Ya Abel Chuang, and Ayon Karmakar. "Insights into Ir-Based Trimetallic Nano-Catalyst for Acidic Water Electrolysis." ECS Meeting Abstracts MA2024-01, no. 34 (2024): 1768. http://dx.doi.org/10.1149/ma2024-01341768mtgabs.

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In the pursuit of a sustainable and environmentally friendly energy future, water electrolyzers emerge as indispensable players in the landscape of renewable energy storage. At the core of their significance lies the ability to convert surplus renewable energy, such as solar or wind power, into hydrogen - a clean and versatile energy carrier. Through the process of electrolysis, water molecules are split into hydrogen (via Hydrogen evolution reaction, HER) and oxygen (via Oxygen evolution reaction, OER) using electricity, typically derived from renewable sources. However, current hydrogen prod

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19

Ni, Chunsheng, Shuntian Huang, Tete Daniel Koudama, et al. "Tuning the Electronic Structure of a Novel 3D Architectured Co-N-C Aerogel to Enhance Oxygen Evolution Reaction Activity." Gels 9, no. 4 (2023): 313. http://dx.doi.org/10.3390/gels9040313.

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Hydrogen generation through water electrolysis is an efficient technique for hydrogen production, but the expensive price and scarcity of noble metal electrocatalysts hinder its large-scale application. Herein, cobalt-anchored nitrogen-doped graphene aerogel electrocatalysts (Co-N-C) for oxygen evolution reaction (OER) are prepared by simple chemical reduction and vacuum freeze-drying. The Co (0.5 wt%)-N (1 wt%)-C aerogel electrocatalyst has an optimal overpotential (0.383 V at 10 mA/cm2), which is significantly superior to that of a series of M-N-C aerogel electrocatalysts prepared by a simil

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20

Spadaro, Lorenzo, Alessandra Palella, and Francesco Arena. "Totally-green Fuels via CO2 Hydrogenation." Bulletin of Chemical Reaction Engineering & Catalysis 15, no. 2 (2020): 390–404. http://dx.doi.org/10.9767/bcrec.15.2.7168.390-404.

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Hydrogen is the cleanest energy vector among any fuels, nevertheless, many aspects related to its distribution and storage still raise serious questions concerning costs, infrastructure and safety. On this account, the chemical storage of renewable-hydrogen by conversion into green-fuels, such as: methanol, via CO2 hydrogenation assumes a role of primary importance, also in the light of a cost-to-benefit analysis. Therefore, this paper investigates the effects of chemical composition on the structural properties, surface reactivity and catalytic pathway of ternary CuO-ZnO-CeO2 systems, sheddin

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21

Xu, Maoping, Rui Wang, Kan Bian, Chuang Hou, Yaxing Wu, and Guoan Tai. "Triclinic boron nanosheets high-efficient electrocatalysts for water splitting." Nanotechnology 33, no. 7 (2021): 075601. http://dx.doi.org/10.1088/1361-6528/ac368a.

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Abstract Recently, two-dimensional (2D) boron nanosheets have been predicted to exhibit exceptional physical and chemical properties, which is expected to be widely used in advanced electronics, optoelectronic, energy storage and conversion devices. However, the experimental application of 2D boron nanosheets in hydrogen evolution reactiuon (HER) has not been reported. Here, we have grown ultrathin boron nanosheets on tungsten foils via chemical vapor deposition. The prepared triclinic boron nanosheets are highly crystalline, which perfectly match the structure in the previous theoretical calc

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22

Kianfar, Ehsan. "Advances in Nanoelectronics: Carbon Nanotubes, Graphene, and Smart Polymers: A review." Trends in Sciences 22, no. 7 (2025): 9843. https://doi.org/10.48048/tis.2025.9843.

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In recent years, in order to miniaturize electronic devices, reduce manufacturing costs and increase the efficiency of electronic and optical systems, a new field called “nanoelectronics” has been developed. In this field, silicon is no longer used as the main component of systems, and this unique material has given its place to biological, organic and mineral materials. For this reason, the general principles of design in nanoelectronics devices are subject to new parameters, each of which can lead to the development of new properties, characteristics and applications. Nanoelectronics science

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23

Dixon, David A., and Maciej Gutowski. "Thermodynamic Properties of Molecular Borane Amines and the [BH4-][NH4+] Salt for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 109, no. 23 (2005): 5129–35. http://dx.doi.org/10.1021/jp0445627.

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24

Shafei, Layla, Puja Adhikari, Saro San, and Wai-Yim Ching. "Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method." Crystals 13, no. 7 (2023): 1120. http://dx.doi.org/10.3390/cryst13071120.

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Montmorillonite clay (MMT) has been widely used in engineering and environmental applications as a landfill barrier and toxic waste repository due to its unique property as an expandable clay mineral that can absorb water easily. This absorption process rendered MMT to be highly exothermic due to electrostatic interactions among molecules and hydrogen bonds between surface atoms. A detailed study of a large supercell model of structural clay enables us to predict long-term nuclear waste storage. Herein, a large solvent MMT model with 4071 atoms is studied using ab initio density functional the

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25

Pan, Hongying, Kaiyang Zheng, Zihan Chen, et al. "Tuning the Electronic Structures of Mo-Based Sulfides/Selenides with Biomass-Derived Carbon for Hydrogen Evolution Reaction and Sodium-Ion Batteries." Catalysts 14, no. 9 (2024): 627. http://dx.doi.org/10.3390/catal14090627.

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A key research focus at present is the exploration and innovation of electrode materials suitable for energy storage and conversion. Molybdenum-based sulfides/selenides (primarily MoS2 and MoSe2) have garnered attention in recent years due to their intrinsic two-dimensional structures, which are conducive to ion/electron transfer or insertion/extraction, making them promising candidates in electrocatalytic hydrogen production and sodium-ion battery applications. However, their inherently poor electronic structures have led most research efforts to concentrate on modifications aimed at enhancin

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26

Chen, J. "Hydrogen Storage Alloys with PuNi[sub 3]-Type Structure as Metal Hydride Electrodes." Electrochemical and Solid-State Letters 3, no. 6 (1999): 249. http://dx.doi.org/10.1149/1.1391115.

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27

Li Hailing, Zheng Xiaoping, Qi Pengtang, and Zhang Juan. "The hydrogen storage properties of Na-decorated B<sub>n</sub>(n=3-10) clusters." Acta Physica Sinica 74, no. 14 (2025): 0. https://doi.org/10.7498/aps.74.20250194.

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Hydrogen is widely considered as an ideal alternative energy resource because of its high efficiency, abundance, nonpollution, and renewable nature. One of the main challenges is finding efficient materials that can store hydrogen safely with rapid kinetics, favorable thermodynamics, and high hydrogen density under ambient conditions. The nanomaterial is one of the most promising hydrogen storage materials because of its high surface to volume rate, unique electronic structure and novel chemical and physical properties. In this study, the hydrogen storage properties of Na-decorated B<sub&gt

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28

Guldi, Dirk Michael. "(Invited) Towards Understanding the Competition of Electron and Energy Transfer in Nanographene." ECS Meeting Abstracts MA2023-01, no. 12 (2023): 1270. http://dx.doi.org/10.1149/ma2023-01121270mtgabs.

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Graphene has captured the imagination of researchers around the world due to its groundbreaking chemical and physical properties. Opening a band gap in graphene must be achieved without, however, compromising its exceptional properties as they are of paramount importance for its use in electronic devices. Notable is the fact that the band gap design in graphene is typically carried out by either chemical or physical methodologies. Chemical modification of graphene is mostly centered around “top-down” or “bottom-up” approaches. The earlier alters, nevertheless, the graphene lattice and, as a co

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Pushkar, Yulia. "(Invited) In Situ X-Ray Spectroscopy for Clean Energy: Insights into Reactive Intermediates." ECS Meeting Abstracts MA2024-02, no. 60 (2024): 4059. https://doi.org/10.1149/ma2024-02604059mtgabs.

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Transition from fossil fuels requires increased use of solar energy and electrification of chemical industries. To store the excess green electricity from wind and solar generation, batteries and electrolyzers are needed. Green hydrogen can also be produced via artificial photosynthesis where water is split by energy input of sunlight. Hydrogen can be later used in fuel cells. All these applications require new, electrochemically active materials and catalysts. To boost applications in energy storage and conversion, materials with exotic redox states are often desirable. X-ray spectroscopy is

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Quach, Qui, Ahmed Elmekawy, and Tarek M. Abdel-Fattah. "Application of Metals Modified Carbon Based Material for Hydrogen Storage." ECS Meeting Abstracts MA2022-02, no. 8 (2022): 668. http://dx.doi.org/10.1149/ma2022-028668mtgabs.

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The dependence on fossil fuel caused negative impact on the environment. It was predicted that the fossil fuel will be depleted in the near future. Various studies have been conducted to search for alternative clean energy supply. Hydrogen arises as a potential candidate due to its high energy storage and clean combustion of water vapor. However, the wide application of hydrogen energy met challenges. The hydrogen was often need to be stored in compressed tank and under specific pressures. It will require fossil fuel to provide the energy for the storage process. In order to solve that issue,

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31

Zhang, Wei-De, and Wen-Hui Zhang. "Carbon Nanotubes as Active Components for Gas Sensors." Journal of Sensors 2009 (2009): 1–16. http://dx.doi.org/10.1155/2009/160698.

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The unique structure of carbon nanotubes endows them with fantastic physical and chemical characteristics. Carbon nanotubes have been widely studied due to their potential applications in many fields including conductive and high-strength composites, energy storage and energy conversion devices, sensors, field emission displays and radiation sources, hydrogen storage media, and nanometer-sized semiconductor devices, probes, and quantum wires. Some of these applications have been realized in products, while others show great potentials. The development of carbon nanotubes-based sensors has attr

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Zhang, Xinyu, and Shatila Sarwar. "Microwave Approach to Multi-Functional Graphene Nanocomposites for Energy Applications." ECS Meeting Abstracts MA2024-02, no. 11 (2024): 1521. https://doi.org/10.1149/ma2024-02111521mtgabs.

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Nanocomposites are composed of a large selection of nanomaterials, such as nanocarbons, metal oxides/chalcogenides, carbides, phosphides, polymers, etc., which possess superior mechanical, thermal, and electrical properties, leading to broad applications in smart structures, chemical sensors, energy storage and nano-electronic devices. However, the high cost and difficulty in getting large-scale, high-quality nanocomposites remain challenges. Zhang Research Group has been dedicated to developing facile, reliable, sustainable manufacturing technologies towards functional nanocomposites for ener

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Turkiewicz, Anna, Teresa Steliga, Dorota Kluk, and Zbigniew Gminski. "Biomonitoring Studies and Preventing the Formation of Biogenic H2S in the Wierzchowice Underground Gas Storage Facility." Energies 14, no. 17 (2021): 5463. http://dx.doi.org/10.3390/en14175463.

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The article discusses the results of biomonitoring research at the Underground Gas Storage (UGS). Hydrogen sulphide, as one of the products of microbiological reaction and transformation, as well as a product of chemical reactions in rocks, is a subject of interest for global petroleum companies. The materials used in this research work were formation waters and stored natural gas. The biomonitoring of reservoir waters and cyclical analyses of the composition of gas stored at UGS Wierzchowice enabled the assessment of the microbiological condition of the reservoir environment and individual st

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Lu, Zhuo, Changjun Jia, Xu Yang, et al. "A Flexible TENG Based on Micro-Structure Film for Speed Skating Techniques Monitoring and Biomechanical Energy Harvesting." Nanomaterials 12, no. 9 (2022): 1576. http://dx.doi.org/10.3390/nano12091576.

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Wearable motion-monitoring systems have been widely used in recent years. However, the battery energy storage problem of traditional wearable devices limits the development of human sports training applications. In this paper, a self-powered and portable micro-structure triboelectric nanogenerator (MS-TENG) has been made. It consists of micro-structure polydimethylsiloxane (PDMS) film, fluorinated ethylene propylene (FEP) film, and lithium chloride polyacrylamide (LiCl-PAAM) hydrogel. Through the micro-structure, the voltage of the MS-TENG can be improved by 7 times. The MS-TENG provides outst

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Chen, Ting, Kwati Leonard, Kazunari Sasaki, Hiroshige Matsumoto, and Nicola H. Perry. "Tailoring Chemical Expansion in Zirconate-Cerate Proton Conductors." ECS Meeting Abstracts MA2018-01, no. 32 (2018): 1934. http://dx.doi.org/10.1149/ma2018-01/32/1934.

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Stoichiometric chemical expansion is the lattice expansion accompanying non-integer changes in stoichiometry, such as oxygen loss in mixed ionic and electronic conducting oxides, Li intercalation in battery electrodes, H uptake in hydrogen storage materials, or hydration in proton conductors. The coefficient of chemical expansion (CCE) normalizes this chemical strain (εC) to the compositional change, so for the case of hydration in proton conductors it can be defined as CCE = εC/Δ[(OH)• O]. The chemical stresses that develop from such compositional changes can be large enough to cause mechanic

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Wongsurakul, Peerawat, Mutsee Termtanun, Worapon Kiatkittipong, et al. "Comprehensive Review on Potential Contamination in Fuel Ethanol Production with Proposed Specific Guideline Criteria." Energies 15, no. 9 (2022): 2986. http://dx.doi.org/10.3390/en15092986.

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Ethanol is a promising biofuel that can replace fossil fuel, mitigate greenhouse gas (GHG) emissions, and represent a renewable building block for biochemical production. Ethanol can be produced from various feedstocks. First-generation ethanol is mainly produced from sugar- and starch-containing feedstocks. For second-generation ethanol, lignocellulosic biomass is used as a feedstock. Typically, ethanol production contains four major steps, including the conversion of feedstock, fermentation, ethanol recovery, and ethanol storage. Each feedstock requires different procedures for its conversio

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Chen, Xingyu, Xinyue Jiang, and Hao Zhang. "Boosting Electro- and Photo-Catalytic Activities in Atomically Thin Nanomaterials by Heterointerface Engineering." Materials 16, no. 17 (2023): 5829. http://dx.doi.org/10.3390/ma16175829.

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Since the discovery of graphene, two-dimensional ultrathin nanomaterials with an atomic thickness (typically <5 nm) have attracted tremendous interest due to their fascinating chemical and physical properties. These ultrathin nanomaterials, referred to as atomically thin materials (ATMs), possess inherent advantages such as a high specific area, highly exposed surface-active sites, efficient atom utilization, and unique electronic structures. While substantial efforts have been devoted to advancing ATMs through structural chemistry, the potential of heterointerface engineering to enhance th

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Ravalison, Francia, and Jacques Huot. "Microstructure and First Hydrogenation Properties of Ti16V60Cr24−xFex + 4 wt.% Zr Alloy for x = 0, 4, 8, 12, 16, 20, 24." Energies 16, no. 14 (2023): 5360. http://dx.doi.org/10.3390/en16145360.

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In body-centered cubic (BCC) alloys of transition elements, elemental addition or substitution in the vanadium-based alloys can be beneficial for improving the hydrogen storage properties and for reducing the production cost. In this context, the current study focused on the effect of the substitution of Cr by Fe in Ti16V60Cr24−xFex + 4 wt.% Zr alloys where x = 0, 4, 8, 12, 16, 20, 24. The microstructure of each alloy was composed of a matrix having a chemical composition close to the nominal one and a Zr-rich region. From X-ray diffraction patterns, it was found that the matrix has a BCC stru

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Smith, Thomas, Samuel Moxon, David J. Cooke, et al. "Structure and Properties of Cubic PuH2 and PuH3: A Density Functional Theory Study." Crystals 12, no. 10 (2022): 1499. http://dx.doi.org/10.3390/cryst12101499.

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The presence of cubic PuH2 and PuH3, the products of hydrogen corrosion of Pu, during long-term storage is of concern because of the materials’ pyrophoricity and ability to catalyse the oxidation reaction of Pu to form PuO2. Here, we modelled cubic PuH2 and PuH3 using Density Functional Theory (DFT) and assessed the performance of the PBEsol+U+SOC (0 ≤ U ≤ 7 eV) including van der Waals dispersion using the Grimme D3 method and the hybrid HSE06sol+SOC. We investigated the structural, magnetic and electronic properties of the cubic hydride phases. We considered spin–orbit coupling (SOC) and non-

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Bósquez-Cáceres, María Fernanda, Lola De Lima, Vivian Morera Córdova, et al. "Chitosan-Carboxymethylcellulose Hydrogels as Electrolytes for Zinc–Air Batteries: An Approach to the Transition towards Renewable Energy Storage Devices." Batteries 8, no. 12 (2022): 265. http://dx.doi.org/10.3390/batteries8120265.

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Biopolymers are promising materials as electrolytes with high flexibility, good performance, cost effectiveness, high compatibility with solvents, and film-forming ability. Chitosan (CS) and carboxymethylcellulose (CMC) can form an intermolecular complex, giving rise to hydrogels capable of absorbing ionic solutions. Citric acid (CA) is an effective biological chemical crosslinker that assists the formation of amide and ester bonds between CMC and CS, resulting in a structure with high ionic conductivity and good structural integrity. In this study, a chemical crosslinking strategy is used to

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Yang, Xianghua, Shiqing Wu, Qian Zhang, et al. "Surface Structure Engineering of PdAg Alloys with Boosted CO2 Electrochemical Reduction Performance." Nanomaterials 12, no. 21 (2022): 3860. http://dx.doi.org/10.3390/nano12213860.

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Converting carbon dioxide into high-value-added formic acid as a basic raw material for the chemical industry via an electrochemical process under ambient conditions not only alleviates greenhouse gas effects but also contributes to effective carbon cycles. Unfortunately, the most commonly used Pd-based catalysts can be easily poisoned by the in situ formed minor byproduct CO during the carbon dioxide reduction reaction (CRR) process. Herein, we report a facile method to synthesize highly uniformed PdAg alloys with tunable morphologies and electrocatalytic performance via a simple liquid synth

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Alghamdi, Nada M., Hind M. Al-qahtani, Amal Alkhaldi, Mohamed M. Fadlallah, and Ahmed A. Maarouf. "Investigating the Electronic and Molecular Adsorption Properties of Ti/Co-Doped Boron Carbon Nitride." Molecules 30, no. 9 (2025): 1873. https://doi.org/10.3390/molecules30091873.

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Two-dimensional (2D) hexagonal boron carbon nitride (h-BxCyNz) has garnered a lot of interest in the last two decades because of its remarkable physical and chemical characteristics. Because of the carbon atoms, it has a smaller gap than its cousin, boron nitride, and is hence more appropriate for a wider range of applications. In the frame of density functional theory, we discuss the structural, electronic, and magnetic properties of mono Ti-doped and Co-doped BC6N (Ti/Co-BC6N) at different sites of substitutional doping (Ti/Co) in the BC6N monolayer. The mono substitutional doping at the B (

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Olejnik, Adrian, Michal Sobaszek, Maria Brzhezinskaya, Mateusz Ficek, and Robert Bogdanowicz. "Electrochemistry and Electronic Structure of the Deuterium-Grown Boron-Doped Diamond Interfaces." ECS Meeting Abstracts MA2023-02, no. 57 (2023): 2784. http://dx.doi.org/10.1149/ma2023-02572784mtgabs.

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Integration of the first principles quantum mechanical simulations with electrochemistry represents a difficult research area due to the complexity and large size of real systems and computational limitations. On the one hand it is highly desirable to be able to predict electrochemical properties of materials and systems from simulations to limit the money expenditure for experimental work and accelerate applications [1]. On the other hand, utilization of ab-initio simulations to understand the experimentally observed phenomena is also required to embed them into a solid theoretical framework.

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Zhou, Li, Huadong Zhu та Wen Zeng. "Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe2O3(001) Surface". Inorganics 9, № 11 (2021): 80. http://dx.doi.org/10.3390/inorganics9110080.

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Sulphide gas is an impurity that affects the quality of natural gas, which needs reasonable storage and transportation. In this work, we investigated the adsorption structure and electronic behavior of hydrogen sulfide (H2S), carbonyl sulfur (COS), and methyl mercaptan (CH3SH) on sulphide gas molecules on pure and vacant α-Fe2O3(001) surfaces by density functional theory with geometrical relaxations. The results show that H2S and CH3SH are mainly adsorbed in the form of molecules on the pure Fe2O3(001) surface. On the vacant α-Fe2O3(001) surface, they can be adsorbed on Fe atoms in molecular f

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Galkina, Irina, Alaa Y. Faid, Nikita Grigorev, et al. "Promoting AEM Water Electrolyzer Performance and Reproducibility by Tumbler Milling of Ni₃fe-LDH OER Catalyst." ECS Meeting Abstracts MA2023-02, no. 42 (2023): 2138. http://dx.doi.org/10.1149/ma2023-02422138mtgabs.

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Anion exchange membrane water electrolysis is an attractive clean energy technology for producing hydrogen for energy storage, transport 1,2 and numerous other applications. Rational choice of highly active and stable catalysts as well as the proper design of catalyst layers are crucial to achieve technical relevance of electrolyser systems. The establishment of clear understanding of optimal catalyst treatment and methods of implementation are key steps towards optimized electrolyzer performance and durability. One aspect of catalyst performance in catalyst layers is the catalyst size distrib

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Alia, Shaun M., Melissa E. Kreider, Emily K. Volk, et al. "Materials Integration and Catalyst Interfaces in Anion Exchange Membrane, Low Temperature Electrolysis." ECS Meeting Abstracts MA2024-01, no. 34 (2024): 1710. http://dx.doi.org/10.1149/ma2024-01341710mtgabs.

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Hydrogen has unique advantages as an energy carrier due to its high energy density and abilities in long-term storage and to convert between chemical bonds and electricity. [1] Although hydrogen currently has a small role in energy pathways, decreasing electricity prices can allow for significant growth. Anion-exchange-membrane water electrolysis (AEMWE) holds promise for reaching reduced hydrogen production cost targets, particularly from a materials perspective, and is the primary technology pathway being studied under Low Temperature Electrolysis in the HydroGEN Energy Materials Network (EM

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Soldatov, Mikhail, Kirill Lomachenko, Nikolay Smolentsev, and Alexander Soldatov. "Determination of the local structure in metal-complexes by combining XAS and XES." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1521. http://dx.doi.org/10.1107/s2053273314084782.

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Nanoscale local atomic structure determines most of unique properties of novel materials without long range order. To study its fine details one has to use both computer nanodesign and advanced experimental methods for nanodiagnostics. The status of modern theoretical analysis of the experimental x-ray absorption spectra to extract structural parameters is presented. Novel in-situ technique for nanodiagnostics - extracting of 3D structure parameters on the basis of advanced quantitative analysis of X-ray absorption near edge structure (XANES) - has been developed. The possibility to extract in

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Lv, Xuefeng, Guangsheng Liu, Song Liu, et al. "Three-Dimensional Flower-like Fe, C-Doped-MoS2/Ni3S2 Heterostructures Spheres for Accelerating Electrocatalytic Oxygen and Hydrogen Evolution." Crystals 11, no. 4 (2021): 340. http://dx.doi.org/10.3390/cryst11040340.

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The exploration of high-efficiency bifunctional electrocatalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) has long been challenging. The rational design of a catalyst by constructing heterostructures and a doping element are possibly expected to achieve it. Herein, the utilization of flower-like Fe/C-doped-MoS2/Ni3S2-450 spherical structural materials for electrocatalytic HER and OER is introduced in this study. The carboxyferrocene-incorporated molybdenum sulfide/nickel sulfide (MoySx/NiS) nanostructures were prepared by solvothermal method. After annealing, t

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Jin, Xinfang, Puvikkarasan Jayapragasam, Yeting Wen, and Kevin Huang. "Electro-Chemical-Mechanical Coupled Modeling of Oxygen Electrodes in Solid Oxide Electrolyzer Cells." ECS Meeting Abstracts MA2022-01, no. 37 (2022): 1621. http://dx.doi.org/10.1149/ma2022-01371621mtgabs.

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Solid oxide electrolyzer cell (SOECs), which is an electrochemical device to split water with electricity to generate hydrogen, have received widespread attention for multi-day or seasonal energy storage to integrate variable renewable energy (VRE) into the grid [1]. Even though there have been tremendous material development and performance improvement of the technology in the past decade [2], challenges remain in understanding its degradation mechanism, especially the delamination of oxygen electrode/electrolyte interface [3-5]. Developing new oxygen electrodes which could decelerate the deg

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Adhikari, Chandan, and Rehana Farooq. "Recent Developments in the Synthesis and Applications of Metal Organic Framework: A Concise Review." Asian Journal of Chemistry 33, no. 5 (2021): 956–62. http://dx.doi.org/10.14233/10.14233/ajchem.2021.23055.

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Metal organic frameworks (MOFs) are one of those compounds which have drawn attention in various applications due to their several interesting properties like tunable shape, size, pore size, easy functionalization, high surface area, pore volume, etc. Metal organic frameworks due to their uniform structures, tunable porosity, wide variety and stability on various topology, geometry, dimension and chemical functions of the molecular network give a remarkable structural diversity in comparison to other porous materials. This enables scientists to handle numerous framework structures, porosity an

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