Effects of NH4+ doping on the hydrogen storage properties of metal hydrides |
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| Affiliation: | 1. School of Physics, University of Electronic Science and Technology of China, Chengdu, 611731, China;2. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China;3. Unit of Properties, Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm SE, 10044, Sweden;4. Institute of Modern Physics, Fudan University, Shanghai 200433, China;1. Engineering Laboratory for Energy System Process Conversion & Emission Control Technology of Jiangsu Province, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China;2. Guangdong Provincial Key Laboratory of Plant Resources Biorefinery, Guangzhou 510006, China;3. Environmental and Renewable Energy Systems, Gifu University, Gifu 501-1193, Japan;4. Zhenjiang Institute for Innovation and Development, Nanjing Normal University, Zhenjiang 212050, China;1. College of Chemistry & Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, PR China;2. Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, PR China;1. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China;2. School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;3. Multi-discipline Research Division, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China;4. Northwest Institute for Nonferrous Metal Research, Shaanxi Key Laboratory of Biomedical Metal Materials, Xi''an 710016, China |
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| Abstract: | Doping can modify the properties of metal hydrogen storage materials significantly. Currently, the metal doping is a frequent strategy, while the non-metal cation doping has not been examined extensively so far. In this study, the effects of NH4+ doping on the hydrogen storage properties of different metal hydrides, including TiH2, Ti0·25V0·25Nb0·25Zr0·25H2, Ti0·5V0·5H2 and VH2, are investigated by first-principles calculations. It is found that the NH4+ presents a good affinity for metal hydrides and the NH4+ incorporation leads to charge redistribution and formation of dihydrogen bond. Furthermore, the NH4+ doping in metal hydrides is favorable for enhancing the hydrogen storage capacity and decreasing the thermal stability simultaneously. The possible reason for the NH4+ doping induced destabilization in metal hydrides is the relatively weak interaction between NH4+ and hydrogen atoms. |
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| Keywords: | Hydrogen storage Metal hydrides Thermal stability First-principles calculation |
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