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

• Published in: Scientific 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
• Language: English
• Published: England 05.08.2024
• Subjects: DFT; Adsorption; Mg-based hydrogen storage materials; Dissociation

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.