华东理工大学曹约强/段学志最新JACS丨数据驱动发现Cu基单原子合金高选择性电催化加氢！
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TL;DR - A JACS study combines DFT, interpretable machine learning, and experiments to discover Pt₁Cu single-atom alloys for selective biomass electrohydrogenation. The catalyst exceeds 90% Faradaic efficiency for converting HMF to DHMF across a broad potential window.
- A Kolmogorov-Arnold Network predicted hydrogen-binding strength with 0.07 eV MAE, identifying Pt₁Cu as a moderate-binding candidate.
- Microscopy and spectroscopy confirmed isolated Pt atoms embedded in Cu nanowires, with charge transfer from Cu to Pt.
- Pt₁Cu balanced surface hydrogen supply and intermediate stabilization while suppressing hydrogen evolution, dimerization, and over-hydrogenation.
- Furfural hydrogenation experiments indicated that the hydrogen-binding design principle transfers to another substrate.
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华东理工大学曹约强/段学志最新JACS丨数据驱动发现Cu基单原子合金高选择性电催化加氢！
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TL;DR - A JACS study combines DFT, interpretable machine learning, and experiments to discover Pt₁Cu single-atom alloys for selective biomass electrohydrogenation. The catalyst exceeds 90% Faradaic efficiency for converting HMF to DHMF across a broad potential window.
- A Kolmogorov-Arnold Network predicted hydrogen-binding strength with 0.07 eV MAE, identifying Pt₁Cu as a moderate-binding candidate.
- Microscopy and spectroscopy confirmed isolated Pt atoms embedded in Cu nanowires, with charge transfer from Cu to Pt.
- Pt₁Cu balanced surface hydrogen supply and intermediate stabilization while suppressing hydrogen evolution, dimerization, and over-hydrogenation.
- Furfural hydrogenation experiments indicated that the hydrogen-binding design principle transfers to another substrate.