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Author

Yu Bai

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Sep 2026

Evaluating PBE-D3/M06 for copper-catalyzed carbon chemistry: Kinetic barriers and mechanistic insights.

Accurate prediction of activation barriers is essential for reliable mechanistic modeling of copper-catalyzed carbon conversion reactions yet remains challenging for conventional density functional theory. Here, we evaluate a hybrid PBE-D3/M06 approach for reaction kinetics on low-index Cu(100), Cu(110), and Cu(111) su...

Yu Bai, Zhenbin Wang · 0 citations

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