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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出版年:	Scientific Reports
主要な著者:	Hua Ning, Guang Wei, Jianhong Chen, Zhipeng Meng, Zhiwen Wang, Zhiqiang Lan, Xiantun Huang, Junyu Chen, Peilin Qing, Haizhen Liu, Wenzheng Zhou, Jin Guo
フォーマット:	論文
言語:	英語
出版事項:	Nature Portfolio 2024-08-01
主題:	DFT Mg-based hydrogen storage materials Adsorption Dissociation
オンライン･アクセス:	https://doi.org/10.1038/s41598-024-69189-7