Direct Atomic-Level Insight into Oxygen Reduction Reaction on Size-Dependent Pt-based Electrocatalysts from Density Functional Theory Calculations

Fangren Qian,Lishan Peng, Yujuan Zhuang,Lei Liu,Qingjun Chen

Chinese Journal of Chemical Engineering（2023）

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摘要

Pt38 cluster with about 1 nm possess higher ORR activity among all the size-based catalysts materials according to Gibbs free energy by DFT calculation, and we describe the high ORR activity of Pt38 cluster to the suitable ΔEO*, benefiting the adsorption and desorption for ORR intermediates and endow low energy barrier to trigger high ORR activity.

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关键词

electrocatalysts,oxygen reduction reaction,density functional theory calculations,density functional theory,atomic-level,size-dependent,pt-based

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