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Updated: Sep 30, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Spin-orbital matching driven by axial oxygen on V1/graphene for selective CO hydrogenation of acrolein
Bingqing Ge1,2, Fenfei Wei1, Jian Lin3
1State Key Laboratory of Chemistry for NBC Hazards Protection, College of Chemistry, Fuzhou University, Fuzhou, 350116, China. slin@fzu.edu.cn.
Abstract:
Thermodynamics usually favors CC over CO 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 CO reduction activity, and facile product desorption simultaneously.
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