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Updated: Sep 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Electrolyte engineering regulating the interfacial water structure of Cu2O catalysts to promote electrochemical C-C
Zeyu Yang1, Bingquan Xia2, Bo You3
1Jiangsu Co-Innovation Centre of Efficient Processing and Utilization of Forest Resources, College of Chemical Engineering, Nanjing Forestry University, Nanjing 210037, China. xianlongzhou@njfu.edu.cn.
Abstract:
Here we engineer the solvated structure of metal cations by introducing dimethyl sulfoxide as an electrolyte additive to modulate the interfacial water environment. This tailored solvation facilitates faster proton-coupled electron transfer on Cu-based catalysts during CO2 activation and increases *CO intermediate absorption, thereby promoting C-C coupling toward C2H4 formation in the electrochemical CO2 reduction.
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