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Investigation on hydrogenation performance of Mg17Al12 by adding Y

Abstract The mechanism of Y on H/H2 adsorption performance of Mg17Al12 were studied by the density functional theory. We obtained that for the Y-adsorbed systems, Y tended to occupy on the bridge site between adjacent Mg atoms. For the Y-substituted surfaces, Y atoms inclined to replace Mg atoms on...

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Hlavní autoři: Hua Ning, Guang Wei, Jianhong Chen, Zhipeng Meng, Zhiwen Wang, Zhiqiang Lan, Xiantun Huang, Junyu Chen, Peilin Qing, Haizhen Liu, Wenzheng Zhou, Jin Guo
Médium: Artigo
Jazyk:Inglês
Vydáno: Nature Portfolio 2024-08-01
Edice:Scientific Reports
Témata:
DFT
Mg-based hydrogen storage materials
Adsorption
Dissociation
On-line přístup:https://doi.org/10.1038/s41598-024-69189-7
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