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Effects of NH4+ dop...
Effects of NH4+ doping on the hydrogen storage properties of metal hydrides
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- Hu, Jutao (författare)
- School of Physics, University of Electronic Science and Technology of China, Chengdu, 611731, China
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- Wang, Weidu (författare)
- Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China; Institute of Modern Physics, Fudan University, Shanghai 200433, China
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- Xie, Lei (författare)
- Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China
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- Sun, Guangai (författare)
- Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China
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- Shen, Huahai (författare)
- Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China
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- Li, Xiaoqing (författare)
- KTH,Egenskaper
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- Li, Pengcheng (författare)
- School of Physics, University of Electronic Science and Technology of China, Chengdu, 611731, China
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- Zhang, Jianwei (författare)
- School of Physics, University of Electronic Science and Technology of China, Chengdu, 611731, China
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- Zu, Xiaotao (författare)
- School of Physics, University of Electronic Science and Technology of China, Chengdu, 611731, China
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- Xiao, Haiyan (författare)
- School of Physics, University of Electronic Science and Technology of China, Chengdu, 611731, China
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(creator_code:org_t)
- Elsevier Ltd, 2023
- 2023
- Engelska.
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Ingår i: International journal of hydrogen energy. - : Elsevier Ltd. - 0360-3199 .- 1879-3487. ; 48:50, s. 19153-19159
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- First-principles calculation
- Hydrogen storage
- Metal hydrides
- NH 4
- Thermal stability
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Hu, Jutao
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Wang, Weidu
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Xie, Lei
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Sun, Guangai
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Shen, Huahai
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Li, Xiaoqing
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Li, Pengcheng
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Zhang, Jianwei
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Zu, Xiaotao
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Xiao, Haiyan
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