Article
Chemistry, Physical
Sandip Haldar
Summary: Hydrogen storage in 2D pentaoctite phosphorene was investigated via density functional theory (DFT) calculations. Defect engineering and Li decoration were found to enhance the hydrogen storage capacity. Li decoration significantly improved the binding energy of H2 molecule, resulting in a better storage capacity. Multiple H2 molecules could be absorbed at each Li adatom, and clustering was impeded by the high diffusion energy barrier of Li.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Aysenur Gencer, Sezgin Aydin, Ozge Surucu, Xiaotian Wang, Engin Deligoz, Gokhan Surucu
Summary: In this study, the hydrogen storage properties of Li-decorated Hf2CF2 MXene layer were investigated using first-principles calculations. The results show that the Li-decorated layer exhibits stable and convenient adsorption characteristics, making it a promising candidate for hydrogen storage applications.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Shamik Chakrabarti, Arvind Singh, A. K. Thakur
Summary: The potential of monoclinic Li3Co2SbO6 as a lithium-ion battery electrode material was studied using density functional theory (DFT). Li3Co2SbO6 crystallizes in space group C2/m (space group number 12). The deintercalation process can proceed in two different ways: Li3→Li1→Li0 and Li3→Li2→Li0. However, there is no phase change with Li2→Li1 due to its unique structural arrangements. The formation energies of Li2Co2SbO6 and LiCo2SbO6 were evaluated and found to be 0.0462 eV and 0.025 eV, respectively, suggesting that it may not be possible to extract all Li+ ions from pristine Li3Co2SbO6. The electronic band gap of Li3Co2SbO6 (-3.28 eV) is lower than that of LiFePO4. A stable voltage plateau of -4.1 V was achieved for the extraction of multiple Li+ ions from Li3Co2SbO6. Additionally, a 2D diffusion path with a path length of -3.1 A was identified in Li3Co2SbO6. It is possible that Li3Co2SbO6 may exceed the efficiency of LiFePO4 if multiple Li+ ions can be extracted from it.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Xiaoping Yi, Xunliang Liu, Wending Pan, Bin Qin, Juan Fang, Kai Jiang, Shengan Deng, Yuan Meng, Dennis Y. C. Leung, Zhi Wen
Summary: The study reveals the three main stages of Li2O2 growth on the CNT surface and the positive correlation between dense deposition and the number of Li2O2 monomers. By regulating the CNT structure and preparing catalysts, the conversion of Li2O2 from an ordered state to an amorphous structure can be promoted to overcome the technical bottleneck of LOBs.
Article
Chemistry, Physical
Huu Duc Luong, Van An Dinh, Hiroyoshi Momida, Tamio Oguchi
Summary: A novel orthorhombic phase of tavorite-like A(x)VPO(4)F cathodes for Li-ion and Na-ion batteries is proposed theoretically, which exhibit high voltage and capacity. The effect of small polaron on ion diffusion mechanism significantly accelerates the Li/Na-ion diffusion in these cathodes.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Rakesh Parida, Jin Yong Lee
Summary: This article explores the potential of boron based molecules as electrolyte additives in lithium ion batteries to increase conductivity and solid electrolyte interface formation. The efficacy of a new class of B-based podand molecule as an anion receptor additive is studied using DFT and MD simulation. Results show that the designed additive is more efficient in binding PF6- ion, promoting the diffusion of Li+ and lowering viscosity under various conditions. This research holds promise for the development of more efficient and effective energy storage solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Yafei Zhang, Pingping Liu, Xiaoling Zhu
Summary: The H-2 adsorption characteristics of Li-decorated siliconene were predicted using DFT, showing that double-sided siliconene can store up to 12 H(2) molecules and release them gradually at a suitable desorption temperature of 281 K, making it a promising candidate for hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
C. Li, J. Ma, B. Kang, G. Zhang, F. -f. Wang, L. Zhai, J. Y. Lee
Summary: Using density functional theory calculations, this study investigates the effect of curvature on the lithium storage capacity and diffusion ability of graphyne nanotubes. The results show that the curved graphyne nanotubes have higher storage capacities due to their larger specific surface areas and pores compared to other carbon materials. The study also reveals that lithium atoms can diffuse more freely through certain acetylenic rings, leading to excellent charge-discharge rates. The findings suggest that curved graphyne nanotubes have great potential as anode materials for lithium-ion batteries.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Lin Yang, Nikolas Kaltsoyannis
Summary: Density functional theory is used to study the diffusion properties of U atoms and noble gas fission products in uranium mononitride, revealing the influence of stoichiometric conditions on diffusion of U and differences in diffusion coefficients of Kr and Xe via different mechanisms.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Physics, Applied
Hiroshi Kawabata, Hiroto Tachikawa
Summary: The hydration structure and electronic state of Li+ doped complexes on the surface of C-60 were investigated using density functional theory calculations. It was found that water molecules preferentially interacted with the Li portion of the complex and formed a micro-hydration structure around it. When a sufficient number of water molecules were added, Li+ was removed from the surface and a hydration shell was formed around both Li+ and C-60.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2022)
Article
Energy & Fuels
Paras Patel, Saurav Patel, Darshil Chodvadiya, Madhavi H. Dalsaniya, Dominik Kurzydlowski, Krzysztof J. Kurzydlowski, Prafulla K. Jha
Summary: Density functional theory (DFT) calculations were used to investigate the feasibility of 2D alpha-CM (M = N, P) as an anode material for Li-ion batteries (LIBs). The results showed that 2D alpha-CP is a promising candidate due to its stability, high electronic conductivity, and high specific storage capacity. The adsorption of Li atom on 2D alpha-CP led to a change in its nature from semiconducting to metallic, resulting in substantial charge transfer and improved battery performance. A diffusion barrier of 0.11 eV also indicates high ionic mobility.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Nidhi Duhan, Brahmananda Chakraborty, T. J. Dhilip Kumar
Summary: In this study, the potential of a novel 2D monolayer material, Biphenylene, as a negative electrode for lithium-ion batteries was investigated using density functional theory. The experimental results showed that Biphenylene has high stability, low diffusion barrier, and high storage capacity, making it a suitable candidate for LIBs.
APPLIED SURFACE SCIENCE
(2023)
Article
Energy & Fuels
Ding Jiang, Chuan Yuan, Xiaoxue Cheng, Shuang Wang, Hongping Li, Xuping Yang
Summary: This study used oleic acid as a model compound to investigate the mechanism of thermal conversion of unsaturated fatty acids to hydrocarbons through TG-FTIR and Py-GC/MS techniques combined with density functional theory. The results showed that methyl, ethyl, and hydrogen radicals are the main active substances under high temperature and fast pyrolysis conditions of unsaturated fatty acids.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
Xiang Xu, Yang You, Xingyu Liu, Dafu Wei, Yong Guan, Anna Zheng
Summary: The study found that 0.1-0.5 wt% of multi-wall carbon nanotubes can prevent the auto-oxidation degradation of fluorosilicone rubber by scavenging alkyl radicals, showing antioxidant effect. Density functional theory calculations revealed that carbon nanotubes are an open-shell system capable of reacting with highly reactive radicals.
Article
Chemistry, Physical
Jie Yu, Yabing Zeng, Qirou Jin, Wei Lin, Xin Lu
Summary: Understanding metal-support interactions is crucial for the design of catalysts for CO2 methanation. The density functional theory reveals that the RuO2 overlayer plays a crucial role in determining the reaction mechanism.
Article
Materials Science, Multidisciplinary
S. Avachat, M. Zhou
EXPERIMENTAL MECHANICS
(2016)
Article
Engineering, Mechanical
Siddharth Avachat, Min Zhou
INTERNATIONAL JOURNAL OF IMPACT ENGINEERING
(2017)
Article
Engineering, Mechanical
Tao Qu, Siddharth Avachat, Min Zhou
JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME
(2017)
Article
Materials Science, Ceramics
Haomin Wang, Ruijie Li, Min Zhou, Julie Cedelle, Zhiyong Huang, Qingyuan Wang
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2017)
Article
Materials Science, Multidisciplinary
Seokpum Kim, Yaochi Wei, Yasuyuki Horie, Min Zhou
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2018)
Article
Nanoscience & Nanotechnology
Luopeng Xu, Qingyuan Wang, Min Zhou
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2018)
Article
Materials Science, Multidisciplinary
Ushasi Roy, Seokpum Kim, Christopher Miller, Yasuyuki Horie, Min Zhou
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2018)
Article
Chemistry, Physical
Junlong Yao, Li Hu, Min Zhou, Feng You, Xueliang Jiang, Lin Gao, Qing Wang, Zhengguang Sun, Jun Wang
Article
Mechanics
Yan Li, Min Zhou
ENGINEERING FRACTURE MECHANICS
(2019)
Article
Physics, Applied
Yaochi Wei, Seokpum Kim, Yasuyuki Horie, Min Zhou
JOURNAL OF APPLIED PHYSICS
(2018)
Article
Materials Science, Multidisciplinary
Amirreza Keyhani, Seokpum Kim, Yasuyuki Horie, Min Zhou
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Proceedings Paper
Physics, Condensed Matter
Christopher J. Lammi, Min Zhou
SHOCK COMPRESSION OF CONDENSED MATTER - 2015
(2017)
Proceedings Paper
Physics, Condensed Matter
D. Barrett Hardin, Min Zhou, Yasuyuki Horie
SHOCK COMPRESSION OF CONDENSED MATTER - 2015
(2017)
Proceedings Paper
Physics, Condensed Matter
D. Barrett Hardin, Min Zhou
SHOCK COMPRESSION OF CONDENSED MATTER - 2015
(2017)
Article
Engineering, Multidisciplinary
Pan Xiao, Fujiu Ke, Yilong Bai, Min Zhou
COMPOSITES PART B-ENGINEERING
(2017)