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2 Pt7Sb和Pt的晶体结构图，Pt7Sb(111)表面不同吸附位点示意图及Pt7Cu、Pt、Pt7Sb的能带结构

Fig.2 Crystal structure diagrams of Pt7Sb and Pt, schematic of different adsorption sites on Pt7Sb (111) surface, and the band structures of Pt7Cu, Pt, and Pt7Sb (a, b) crystal structures of cubic Pt7Sb (a) and Pt (b) (c) (111) surface of Pt7Sb with different surface adsorption sites labeled by crosses (The most stable site locates at the face-cubic center, as highlighted by the red cross) (d-f) bulk band structures of Pt7Cu (d), Pt (e), and Pt7Sb (f), respectively (E is the energy, Ef is the Fermi level, and the horizontal coordinate represents the point of high symmetry in the inverse space)