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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
Mengyang Zhang1, Xiaomin Lu1, Zefei Wu1
1College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, 9 Wenyuan Road, Nanjing 210023, China. shiyan.wang@njupt.edu.cn.
Dual-atom catalysts (DACs) offer enhanced performance by leveraging paired metal atoms. Precise control over the distance between these atoms is key to optimizing their catalytic properties for advanced applications.
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