Machine learning-assisted exploration of the intrinsic factors affecting the catalytic activity of ORR/OER bifunctional catalysts

Ninggui Ma,Yaqin Zhang,Yuhang Wang,Changxiong Huang,Jun Zhao,Bochun Liang,Jun Fan

Applied Surface Science（2023）

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摘要

•NTiCO2, a Janus-type double-transition metal MXenes.•Pt-doped dual transition metal NTiCO2 is stable.•Synergistic effect can improve the catalytic performance of SACs.•Two machine models, RFR and XGBR, are established.•The importance of features affecting catalytic activity is revealed.

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关键词

First-principles,ORR/OER,Janus-MXenes,Machine learning,Electrocatalysis

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