Concepedia

Bifunctional water-electrolysis-catalysts meeting band-diagram analysis: case study of “FeP” electrodes

Rashad Ali, Aixian Shan, Govindarajan Saranya, Xian Jian, Asif Mahmood, Nasir Mahmood, Mingyang Chen, Yunguo Yang, Woon‐Ming Lau

Journal of Materials Chemistry A · 2020 · 29 citations · 35 references

DOIFull text

Open access

Concepts

Abstract

Band-diagram-based perspective and guidance for designing and screening high-performance bifunctional catalysts for water-electrolysis are developed based on the case study of "FeP" electrodes.

References

35

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

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

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