Concepedia

Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi<sub>2</sub>N<sub>4</sub> monolayers

Tianyue Tong, Yaoyao Linghu, Guangping Wu, Chao Wang, Chao Wu

Physical Chemistry Chemical Physics · 2022 · 20 citations · 40 references

DOI

Concepts

Abstract

Among the considered 25 kinds of TM-MSN, Zr-MSN and Pt-MSN are theoretically proved to exhibit the most superior catalytic activity and selectivity for NH 3 production with a limiting potential of 0 and −0.10 V.

References

40

Generalized Gradient Approximation Made Simple

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

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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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Special points for Brillouin-zone integrations

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

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<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

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