Spin-orbital matching driven by axial oxygen on V₁/graphene for selective CO hydrogenation of acrolein.

Authors

Bingqing Ge, Fenfei Wei, Jian Lin, Sen Lin

Published in

Physical chemistry chemical physics : PCCP. Sep 29, 2026. Epub Sep 29, 2026.

Abstract

Thermodynamics usually favors CC over CO reduction, making selective acrolein hydrogenation on non-noble metals a challenge. Our DFT calculations show that axial oxygen on a vanadium single atom anchored on double-vacancy graphene modulates the spin magnetic moment to match the HOMO of acrolein, a spin-orbital matching mechanism that reverses this preference. The catalyst achieves a low H₂ dissociation barrier, high CO reduction activity, and facile product desorption simultaneously.

PMID:
42808871
Bibliographic data and abstract were imported from PubMed on 29 Sep 2026.

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