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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Zhongxin Chen1, Jingting Song1,2, Rongrong Zhang1,2
1Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore, 117543, Singapore.
Single-atom catalysts (SACs) achieve high conversion in liquid-phase reactions using fuel cell-type flow stacks. This approach overcomes productivity bottlenecks and catalyst leaching in fine chemical production.
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