Ning Hua, Wei Guang, Chen Jianhong, Meng Zhipeng, Wang Zhiwen, Lan Zhiqiang, Huang Xiantun, Chen Junyu, Qing Peilin, Liu Haizhen, Zhou Wenzheng, Guo Jin
School of Mathematics and Physics, Guangxi Minzu University, Nanning, 530006, People's Republic of China.
School of Physical Science and Technology, Guangxi University, Nanning, 530004, People's Republic of China.
Sci Rep. 2024 Aug 5;14(1):18115. doi: 10.1038/s41598-024-69189-7.
The mechanism of Y on H/H adsorption performance of MgAl 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 MgAl(110) systems were improved by adding Y, the order of adsorption energy was as follows: clean MgAl(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.
采用密度泛函理论研究了Y对MgAl吸附H/H性能的影响机制。我们发现，对于Y吸附体系，Y倾向于占据相邻Mg原子之间的桥位。对于Y取代的表面，Y原子倾向于取代表面上的Mg原子。我们发现，添加Y可提高MgAl(110)体系对氢(H/H)的吸收，吸附能顺序如下：清洁的MgAl(110)>Y取代的表面>Y吸附的表面。此外，H分子可以在含Y的体系上无障碍地解离。电子性质表明，对于H吸附，原子H的s态主要与Y的d态杂化。Y-H键的形成以及Y与H原子之间的相互作用可以解释含Y表面氢化性能提高的机制。
