Article
Chemistry, Physical
Yafei Zhang, Pingping Liu, Xiaoling Zhu, Ze Liu
Summary: The study reveals that the Li-decorated C4N monolayer shows excellent hydrogen adsorption properties and stability, making it a promising candidate for hydrogen storage. Additionally, the Li8C4N complex can achieve a high hydrogen storage density after absorbing hydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Xihao Chen, Zonghang Liu, Jiang Cheng, Jiwen Li, Donglin Guo, Liang Zhang, Xianghong Niu, Ning Wang, Guangzhao Wang, Peng Gao
Summary: This study proposes a systematic methodology for evaluating two-dimensional storage media for hydrogen. By applying this methodology to the 2D material g-C3N5, it was found that the addition of Li atoms resulted in changes in its electronical and structural properties, making it a promising medium for hydrogen storage.
FRONTIERS IN CHEMISTRY
(2023)
Article
Chemistry, Physical
Minming Jiang, Jiang Xu, Paul Munroe, Zong-Han Xie
Summary: This work investigates the feasibility of using Li decoration on the B4CN3 monolayer for hydrogen storage. The results show that Li can physically adsorb and desorb a large amount of H2 gas on the monolayer, indicating its high hydrogen storage performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: Research shows that lithium decorated 2D carbon allotrope PAI-graphene exhibits ultrahigh reversible hydrogen uptake, exceeding the DOE demand. Lithium atoms interact with PAI-graphene by donating electrons and form stable adsorption states with hydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Qiang Wu, Mingmin Shi, Xin Huang, Zhaoshun Meng, Yunhui Wang, Zhihong Yang
Summary: The study investigated the high hydrogen storage performance of Li and Na co-decorated T4,4,4-graphyne through first-principles calculations. The results showed that the modified material has a high H-2 uptake density, appropriate adsorption energy, and thermodynamic stability, making it a promising alternative material for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Analytical
Wenchao Tian, Zhao Li, Chunmin Cheng, Wenhua Li, Zhiqiang Chen, Fei Xin
Summary: The rapid development of micro/nano systems has driven the progress of micro energy storage devices. Among them, micro hydrogen fuel cells have been extensively studied, but face challenges related to hydrogen storage. This study investigates the application of gamma-graphdiyne (gamma-GDY) in energy storage and gas adsorption, and explores the impact of defects on its gas adsorption properties. By adding lithium (Li) into gamma-GDY, enhanced hydrogen adsorption properties are achieved. The results show that doping Li improves the hydrogen storage performance of gamma-GDY, while vacancy defect further enhances the hydrogen storage capacity. The Li2H56-GDY and Li2H56-VGDY models exhibit promising hydrogen storage densities.
Article
Chemistry, Physical
Rezvan Rahimi, Mohammad Solimannejad
Summary: This study explored the hydrogen storage properties of Li-decorated BC6N monolayer through first-principles calculations, predicting high hydrogen storage capacity and practical applicability. The results suggest that the 2Li/BC6N adsorptive medium shows potential for practical hydrogen storage purposes.
Article
Materials Science, Multidisciplinary
Minming Jiang, Jiang Xu, Paul Munroe, Zong-Han Xie
Summary: The hydrogen storage properties of a Li-decorated NP monolayer were investigated by first-principles calculations. The results showed that a Li atom can stably bind to the NP monolayer and adsorb two H2 molecules with a suitable adsorption energy (-0.20 eV/H2). The fully Li-decorated NP system (18H2-Li12N12P12) could achieve a hydrogen storage gravimetric density of 5.5 wt%. MD simulations demonstrated the release of H2 at 300 K and the material's excellent structural stability, indicating its potential for hydrogen storage application.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Rezvan Rahimi, Mohammad Solimannejad
Summary: The potential application of Li-decorated Al2C template for hydrogen storage was studied using periodic DFT computations. It was found that the decoration with Li atoms significantly improved the hydrogen storage ability of the Al2C monolayer.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Lihua Yuan, Jijun Gong, Daobin Wang, Junyan Su, Meiling Zhang, Jiahuan Yang
Summary: The electronic properties and hydrogen adsorption capabilities of a porous boron-nitride-carbon (PBNC) monolayer were studied using first principles, revealing high hydrogen storage density and stability.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: In this study, the hydrogen-storage properties of Zr-decorated g-graphyne monolayer were investigated using Density Functional Theory (DFT). The results predict that each Zr atom can adsorb up to seven H2 molecules with a hydrogen gravimetric density of 7.95 wt% and a desorption temperature of 574 K, making it suitable for fuel-cell applications. The strong attachment between decorated Zr atom and graphyne sheet is due to charge transfer, while hydrogen molecules adsorb on Zr decorated graphyne through Kubas type of interactions. The stability of Zr+g-graphyne was confirmed through ab-initio molecular dynamics simulations. Overall, these findings suggest that Zr functionalized on g-graphyne could be a promising solid-state hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Physics, Multidisciplinary
Deepti Maikhuri, Jai Parkash, Haider Abbas
Summary: A comprehensive first-principles study was conducted on the electronic structure of graphene sheet with periodic vacancy. Computational analysis based on density functional theory revealed that the periodic vacancy can modulate the properties of the graphene sheet, influencing the band gap. Additionally, it was found that the graphene sheet with periodic vacancy is non-magnetic in nature.
Article
Chemistry, Physical
Xiaohua Mo, Jianqiao Liang, Wenhan Wang, Weiqing Jiang
Summary: The study reveals that Co modification can lower the hydrogen dissociation energy of Li4BN3H10, facilitating dehydrogenation reactions. The formation of Co-B bonds and BeN bonds also contribute to the reaction. However, doping Co into Li4BN3H10 increases the energy cost, which needs to be reduced for practical applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Nanlin Xu, Yan Chen, Shanjun Chen, Weibin Zhang, Song Li, Ruijie Song, Jingyi Zhang
Summary: This study comprehensively investigates the properties of new perovskite hydrides XVH3 using density functional theory (DFT). The results show that XVH3 compounds have thermodynamic and mechanical stability, and they are brittle materials. The bonding type of these compounds is closer to ionic bonding, and they are insulators with ferromagnetic properties. Furthermore, these compounds exhibit high absorption rates in the ultraviolet region.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Ziji Shao, Defang Duan, Liyuan Wang, Hao Song, Hongyu Yu, Yansun Yao, Tian Cui
Summary: Hydrogen-rich compound Rhodium Trihydride (RhH3) is predicted to have a high volumetric hydrogen density of 212.5 g/L and a moderate dehydrogenation temperature of 65 degrees C, making it one of the best hydrogen storage materials. Experimental synthesis of RhH3 at high pressure is encouraged based on the calculations.
Article
Electrochemistry
Fushao Li, Yingxian Xu, Deqiang Zhao, Long Jiang, Qingqing Wu, Hujun Shen, Mingsen Deng
Summary: (La1-xSrx)(2)CoO4 +/-delta oxides were prepared as cathode materials for intermediate-temperature solid-oxide fuel cells, showing good electrical conductivity and power density improvement with increasing x. La1.2Sr0.8CoO4 +/-delta exhibited the most favored area-specific resistance and the highest power density among the tested compositions.
JOURNAL OF APPLIED ELECTROCHEMISTRY
(2021)
Article
Chemistry, Physical
Hujun Shen, Xuefeng Zou, Hengxiu Yang, Wenhui Zhong, Yu Wang, Shuiyi Wang, Mingsen Deng
Summary: Research on the adsorption of surfactants on graphene helps in understanding how to optimize interactions for accurate predictions. Factors such as temperature and graphene structure influence the adsorption of surfactants.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Nanoscience & Nanotechnology
Dongmei Liang, Tao Jing, Mingsen Deng, Shaohong Cai
Summary: In this study, a series of 2D semiconductors including M-ScN, H-ScN, and O-ScN were predicted using the swarm-intelligent global structure search method. These materials exhibit different band structures and carrier mobilities, with O-ScN showing potential as an auxetic and ferroelastic material.
Article
Chemistry, Physical
Xuefeng Zou, Jiangyu Hao, Yang Zhou, Feng Chen, Qin Hu, Bin Xiang, Hengxiu Yang, Mingsen Deng
Summary: The study demonstrates that different activation processes can lead to variations in the morphology and performance of nickel hydroxide electrodes, with the galvanostatic charge-discharge method resulting in Ni(OH)2/Ni electrodes with higher energy storage capacity.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Applied
Tao Jing, Dongmei Liang, Xincheng Huang, Mingsen Deng, Shaohong Cai, Wenjiang Liu
Summary: This study systematically explores the interfacial properties of graphene/In2Te3 heterostructures by employing first principles calculations. The electronic structures of graphene and In2Te3 monolayer are well preserved upon contact, and the transition between n-type Ohmic and p-type Schottky contacts can be realized by switching the polarity of In2Te3.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Polymer Science
Qingqing Wu, Yongfei Mo, Yachao Zhang, Fushao Li, Mingsen Deng
Summary: TXNBA is designed and synthesized as a one-component polymerizable photoinitiator with excellent migration stability. Experimental and computational studies were conducted to investigate its photophysical and photochemical properties, as well as clarify its photolysis and photoinitiation mechanism. Compared to the ITX system, TXNBA shows a migration ratio of 8.52%, indicating its efficiency as a photoinitiator.
MACROMOLECULAR CHEMISTRY AND PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Tao Jing, Dongmei Liang, Mingsen Deng, Shaohong Cai, Xiaosi Qi
Summary: This study reveals that transition metal atom-doped graphene-like GaN monolayers can serve as highly active bifunctional electrocatalysts, with Ni/g-GaN showing particularly high catalytic performance. The d-band centers of transition metal atoms on the substrate are found to be linearly correlated with the adsorption strength of reaction species, providing effective guidance for designing high-activity SACs for the OER and ORR.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Physical
Bo Li, Hujun Shen, Mingsen Deng, Feng Long Gu
Summary: In this study, mislinked expanded porphyrins and boron-dipyrromethenes-based mislinked expanded porphyrins with -BF2 group were investigated for their second-order nonlinear optics behaviors. The results indicate that the incorporation of -BF2 group enhances the hyper-Rayleigh scattering effect significantly.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Xia Chen, Yonggang Wu, MingSen Deng, Hujun Shen, Jianwen Ding, Wentao Wang
Summary: This study investigates the formation energy, electronic properties, and photocatalytic activities of F and Mo codoped BiVO4 using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. The results demonstrate that FOMoV-doped BiVO4 has lower formation energy under oxygen-poor conditions and exhibits stronger absorption and higher photocatalytic activity in the visible spectrum.
Article
Chemistry, Inorganic & Nuclear
Bingxue Xiong, Xuefeng Zou, Shicheng Wei, Bo Wang, Yi Liang, Wencai Jiang, Bin Xiang, Mingsen Deng, Helin Zheng
Summary: This paper develops a new non-heat-source process for preparing graphene oxide (GO) by cancelling the dilution process of concentrated sulfuric acid. This significantly reduces the energy consumption and avoids frequent temperature control. The GO prepared by this new method and the traditional Hummers' method show similar properties in structure, composition, morphology, and defect degree. The reduced GO (rGO) obtained from both methods also exhibit similar capacitive behavior.
DALTON TRANSACTIONS
(2023)
Article
Materials Science, Multidisciplinary
Hongbin Xu, Dongying Li, Mingsen Deng, Xuefei Liu, Zhenzhen Feng, Wentao Wang
Summary: In this study, the formation energies and electronic structure of intrinsic point defects in Bi2MoO6 were investigated using first-principles hybrid density functional calculations. The +2 charged O vacancy (V-O(2+)) was found to be responsible for the intrinsic n-type conductivity under Bi-rich/O-poor conditions, with a density reaching up to 10(19) cm(-3). Under O-rich conditions, both D+ doping and quenching methods were necessary to achieve a higher carrier density (>10(17) cm(-3)). Furthermore, effective donor doping of Bi2MoO6 without significant compensation was observed under specific chemical potentials, and n(0) increased with decreasing Delta mu(O) or increasing temperature. These results provide guidance for selecting optimal growth and quenching conditions to achieve high n-type doping and suppress compensation.
PHYSICAL REVIEW MATERIALS
(2023)
Proceedings Paper
Computer Science, Information Systems
Jiamin Yan, Fenjing An, Ruiqi Wang, Ling Chen, Xi Yu, Mingsen Deng
Summary: The research found that the number of authors in the field of inclusive finance is rapidly increasing, and the scale of cooperation is expanding rapidly. Financial universities and financial institutions are important promoters of inclusive finance. These findings are of great significance to promote knowledge sharing and innovation in the academic community of inclusive finance.
DATA SCIENCE (ICPCSEE 2022), PT I
(2022)
Article
Chemistry, Physical
Bo Li, Tiejun Xiao, Hujun Shen, Mingsen Deng, Feng Long Gu
Summary: An unprecedented intramolecular-locked strategy is proposed to design NLO materials with remarkable static first hyperpolarizability. This strategy involves the import of a large steric hindrance group to decrease torsion angles and enhance intramolecular charge transfer, resulting in improved performance of NLO materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Dongxiang Li, Ruiqin Li, Fanjin Zeng, Shuyi Wang, Wanjun Yan, Mingsen Deng, Shaohong Cai
Summary: In this study, the electronic and optical properties of Sc-doped, C-doped, and Sc/C-codoped TiO2 (101) surfaces were systematically investigated. It was found that the Sc/C-codoped TiO2 (101) surface exhibited the most enhanced absorption coefficient in the high energy region of visible light. The surface with 5.56% impurity concentration showed optimal photocatalytic performance in the visible region.
Article
Chemistry, Physical
Fei Zhang, Tao Jing, Shaohong Cai, Mingsen Deng, Dongmei Liang, Xiaosi Qi
Summary: The ZrC2 monolayer exhibits high energy, dynamic, and thermal stability, making it an ideal anode material for SIBs. Sodium has a theoretical specific capacity of 932 mA h g(-1) on the ZrC2 monolayer, with a low diffusion energy barrier of 0.02 eV, ensuring ultrafast charge/discharge rates.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)