金属间化合物Pt7Sb投影Berry相位与析氢催化关联的第一性原理计算

金属间化合物Pt₇Sb投影Berry相位与析氢催化关联的第一性原理计算

周彦余, 李江旭, 刘晨, 赖俊文, 高强, 马会, 孙岩, 陈星秋

First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt₇Sb

ZHOU Yanyu, LI Jiangxu, LIU Chen, LAI Junwen, GAO Qiang, MA Hui, SUN Yan, CHEN Xingqiu

图1 具有不同晶格方向和终端的Pt₇Sb平板模型和相应的表面能

Fig.1 Pt₇Sb slab models with the different lattice orientations and terminations (a) and the corresponding surface energy variations with relative chemical potential ( $μ_{S b} - μ_{S b} (b u l k)$ ) (b) (The surface energies of six situations with lattice orientation along with three high symmetrical directions of (100), (110), and (111), respectively; A and B indicate different types of terminations, with A representing Pt-Sb mixed termination and B representing pure Pt termination; $μ_{S b}$ is the chemical potential of Sb in the Pt₇Sb bulk structure and $μ_{S b} (b u l k)$ is the chemical potential of Sb in the monomer)