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Author

Dunyou Wang

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Jul 2026

Beyond d-Band Models: Unoccupied Valence Band Ratio Governs CO Oxidation on BiCuSeO-Supported Single-Atom Catalysts.

Developing reliable descriptors that correlate catalyst electronic structure with performance is crucial for designing efficient single-atom catalysts (SACs). Here, we report a systematic first-principles study of CO oxidation on single transition-metal atoms (Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) anchored on 2D BiCu...

Xingchen Jin, Ruoqi Zhang, Yongfang Li et al. · 0 citations

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