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
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周彦余, 李江旭, 刘晨, 赖俊文, 高强, 马会, 孙岩, 陈星秋
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First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt7Sb
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ZHOU Yanyu, LI Jiangxu, LIU Chen, LAI Junwen, GAO Qiang, MA Hui, SUN Yan, CHEN Xingqiu
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图4 Pt7Sb、Pt7Cu和Pt的台阶图及其与文献[20,37,42]对比所得火山图
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Fig.4 Step diagrams of Pt7Sb, Pt7Cu, and Pt; and the volcano plot (exchange current density i0vs the free energy for hydrogen adsorption ()) obtained by comparison with literatures
(a) calculated free energy diagram for hydrogen evolution reaction (HER) at a potential U = 0 V relative to the standard hydrogen electrode at pH = 0 (The free energy of H+ + e- is defined as the same as that of 1/2H2 at standard conditions)
(b) volcano plot for the HER of Pt7Sb and Pt7Cu in comparison with various pure metals (The experimental[37] and calculated[42] data of Pt, Pd, Co, Ag, and Cu), topological Weyl semimetals (The calculated data of NbP, NbAs, and TaAs[20]), and other candidates (the theoretical data of TaS2(2H) and TaS2(1T)[20])
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