Concepedia

Multi-orbital engineering of single-atom catalysts: unlocking high-efficiency nitrate reduction

Chun‐Ying Wu, Yanqing Shen, Lingling Lv, Xianghui Meng, Xin Yang, Xinyu Wang, Xiangqian Jiang, Qing Ai, Yong Shuai, Zhongxiang Zhou

Journal of Materials Chemistry A · 2025 · 17 citations · 31 references

DOI

Concepts

Abstract

The crucial role of heteroatom doping-induced coordination symmetry breaking in SACs is reported and provides vital insights into the impact of coordination microenvironments on electrocatalytic mechanisms and the rational design of NO 3 RR catalysts.

References

31

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

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

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

, , +17

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

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First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

, , +17