Concepedia

Improving the selectivity of hydrogenation and hydrodeoxygenation for vanillin by using vacancy-coupled Ru–N<sub>3</sub> single atoms immobilized on defective boron nitride

Haoxiang Fan, Fengjuan Qin, Qi Yuan, Zhiyi Sun, Hongfei Gu, Wenjing Xu, Hao Tang, Shuhu Liu, Yu Wang, Wenxing Chen,

Journal of Materials Chemistry A · 2023 · 22 citations · 65 references

DOI

Concepts

Abstract

The coordination and geometric engineering of SACs will provide a novel approach to advanced catalysts for energy related applications.

References

65

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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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

Projector augmented-wave method

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

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

, , +17