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7 Pt7Sb和Pt7Cu的投影Berry曲率和投影Berry相位

Fig.7 Projected Berry phases (γ) and Berry curvatures (Fxy ) projected of Pt7Sb and Pt7Cu (a, d) the curves of the projected Berry phase (PBP) of Pt7Sb (a) and Pt7Cu (d) with energy (b, c, e, f) electronic band structures (b, e) and local distributions of PBP (c, f) of Pt7Sb (b, c) and Pt7Cu (e, f) (g) the theoretical results (red star) of PBP vs exchange current density of Pt7Sb in comparison with various pure metals (the experimental data (solid blue points) of Pt[43], Pd[44], Rh[45], Ir, Au, Cu[39], and Ag) and compounds (the theoretical data[24] of Pt7Cu (purple hollow dots)) with space group Fm3¯m