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Updated: Mar 15, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Anna Wuttig1, Can Liu2, Qiling Peng2
1Department of Chemistry, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
Understanding carbon monoxide (CO) binding on copper (Cu) surfaces is key for designing efficient CO2-to-fuels electrocatalysts. This study reveals the potential, concentration, and pH dependencies of CO surface populations on Cu under reaction conditions.
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