First-principles study of N2O decomposition on (001) facet of perovskite LaBO3 (B = Mn, Co, Ni)

Xiangxiang Gao,Yajie Li, Jing Chen,Xue Yang,Zhuang Zhang,Zheng Chang,Yaping Li

Molecular Catalysis（2021）

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摘要

•The N2O decomposition mechanism on LaBO3 (B = Mn, Co, Ni) surface is studied in thermodynamics and kinetics.•LaMnO3 exhibits a lower energy barrier and more excellent catalytic performance.•The O2 molecule desorption can occur easily.

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关键词

First principles,N2O decomposition,Reaction mechanism,Perovskite catalyst

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