Concepedia

Computational design of (100) alloy surfaces for the hydrogen evolution reaction

Hao Li, Shaopeng Xu, Min Wang, Ziheng Chen, Fengfeng Ji, Kewei Cheng, Zhengyang Gao, Zhao Ding, Weijie Yang

Journal of Materials Chemistry A · 2020 · 70 citations · 60 references

DOI

Concepts

Abstract

Based on the understandings of alloying effects in bimetallic (100) surfaces, we explored their four-fold active sites for electrocatalytic hydrogen evolution reaction.

References

60

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17