Concepedia

Rational design of boron-containing co-doped graphene as highly efficient electro-catalysts for the nitrogen reduction reaction

Wen-Cheng Ouyang, Qiuming Zhi, Lele Gong, Hao Sun, M. Liu, Jing Zhang, Xiao Han, Zhenhai Xia, Lipeng Zhang

Journal of Materials Chemistry A · 2021 · 25 citations · 56 references

DOI

Concepts

Abstract

The electrocatalytic nitrogen reduction reaction (NRR) under ambient conditions has been proposed as a sustainable alternative for nitrogen fixation and ammonia production in environmental and renewable energy fields.

References

56

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

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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

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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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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

Jens K. Nørskov, Jan Rossmeisl, Á. Logadóttir et al. · The Journal of Physical Chemistry B · 2004 · 12.7K citations

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First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

, , +11