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Updated: Aug 31, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Qiyuan Zhao1, Yinan Xu1, Jeffrey Greeley2
1Davidson School of Chemical Engineering, Purdue University, West Lafayette, IN, 47906, USA.
Automated algorithms now explore complex catalytic reactions on surfaces. This study adapts these tools for heterogeneous catalysis, discovering new reaction pathways for ethylene oligomerization.
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