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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Dynamic structure of active sites in ceria-supported Pt catalysts for the water gas shift reaction

Yuanyuan Li1, Matthew Kottwitz2, Joshua L Vincent3

  • 1Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY, 11794, USA. Yuanyuan.li@stonybrook.edu.

Nature Communications
|February 11, 2021
PubMed

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