Investigation on hydrogenation performance of Mg 17 Al 12 by adding Y

The mechanism of Y on H/H adsorption performance of Mg Al 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 the surfaces....

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Bibliographic Details
Published inScientific reports Vol. 14; no. 1; p. 18115
Main Authors Ning, Hua, Wei, Guang, Chen, Jianhong, Meng, Zhipeng, Wang, Zhiwen, Lan, Zhiqiang, Huang, Xiantun, Chen, Junyu, Qing, Peilin, Liu, Haizhen, Zhou, Wenzheng, Guo, Jin
Format Journal Article
LanguageEnglish
Published England 05.08.2024
Subjects
DFT
Adsorption
Mg-based hydrogen storage materials
Dissociation
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Summary:The mechanism of Y on H/H adsorption performance of Mg Al 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 the surfaces. We found that hydrogen (H/H ) absorption on the Mg Al (110) systems were improved by adding Y, the order of adsorption energy was as follows: clean Mg Al (110) > the Y-substituted surfaces > the Y-adsorbed surfaces. In addition, H molecules could dissociate on the Y-containing systems without barrier energy. Electronic properties showed that for H adsorption, the s states of atomic H mainly hybridized with the d states of Y. The formations of the Y-H bonds and the interactions between Y and H atoms could expound the mechanism for the promoted hydrogenation performance of the Y-containing surfaces.
ISSN:2045-2322