Quantum Chemical Studies of Transition Metal Single-Atom Catalysts: Catalytic Descriptors Exploration

Bo Li,Mingyue Zheng, Shichen Lin,Fenglong Gu,Jun Jiang,Chuanyi Jia

Journal of Materials Chemistry C（2024）

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摘要

Spin states of transition metal (TM) based catalysts play important roles in their catalytic performances. However, the lack of intrinsic structure-property relationship greatly limits the rational control of spin states....

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