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5 Pt7Sb、Pt7Cu、Pt体结构电子态密度及差分电荷密度分析图

Fig.5 Bulk structure electronic densities of states and charge density difference analyses of Pt, Pt7Sb, and Pt7Cu (PDOS—projected electronic densities of states) (a) PDOS for bulk Pt7Sb, fcc Pt, and Sb, respectively (b) PDOS for bulk Pt7Cu, fcc Pt, and Cu, respectively (c-e) top and side views of electron charge density differences for the hydrogen adsorption on Pt (c), Pt7Sb (d), and Pt7Cu (e) surfaces, respectively (Color code: Pt—grey; Sb—orange; H—red. The charge accumulation and depletion are depicted by the yellow and light blue regions, respectively. The isosurface levels are set to ± 0.002)