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Updated: Jul 26, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
CeO2/Cu2O/Cu Tandem Interfaces for Efficient Water-Gas Shift Reaction Catalysis
Zhengjian Li1, Mingzhi Wang1, Yanyan Jia2
1School of Environment and Energy, State Key Laboratory of Luminescent Materials and Devices, Guangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control, South China University of Technology, Guangzhou, Guangdong 510006, China.
Abstract:
Metal-oxide interfaces on Cu-based catalysts play very important roles in the low-temperature water-gas shift reaction (LT-WGSR). However, developing catalysts with abundant, active, and robust Cu-metal oxide interfaces under LT-WGSR conditions remains challenging. Herein, we report the successful development of an inverse copper-ceria catalyst (Cu@CeO2), which exhibited very high efficiency for the LT-WGSR. At a reaction temperature of 250 °C, the LT-WGSR activity of the Cu@CeO2 catalyst was about three times higher than that of a pristine Cu catalyst without CeO2. Comprehensive quasi-in situ structural characterizations indicated that the Cu@CeO2 catalyst was rich in CeO2/Cu2O/Cu tandem interfaces. Reaction kinetics studies and density functional theory (DFT) calculations revealed that the Cu+/Cu0 interfaces were the active sites for the LT-WGSR, while adjacent CeO2 nanoparticles play a key role in activating H2O and stabilizing the Cu+/Cu0 interfaces. Our study highlights the role of the CeO2/Cu2O/Cu tandem interface in regulating catalyst activity and stability, thus contributing to the development of improved Cu-based catalysts for the LT-WGSR.
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