Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Cameron  J. Bodenschatz; Xiaohong Zhang; Tianjun Xie; Jeremy Arvay; Sapna Sarupria; Rachel  B. Getman

doi:10.3791/59284

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

JoVE Journal
Chemistry

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JoVE Journal Chemistry

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

12,308 Views

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10:52 min

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April 12, 2019

DOI:

10.3791/59284-v

DOI:

10.3791/59284-v

•

10:52 min

April 12, 2019

•

20 Views

Cameron J. Bodenschatz*¹, Xiaohong Zhang*¹, Tianjun Xie*¹, Jeremy Arvay^1,2, Sapna Sarupria¹, Rachel B. Getman¹

¹Department of Chemical and Biomolecular Engineering,Clemson University, ²Davidson School of Chemical Engineering,Purdue University

Summary

The goal of the protocol presented here is to generate and sample trajectories of configurations of liquid water molecules around catalytic species on a flat transition metal surface. The sampled configurations can be used as starting structures in quantum mechanics-based methods.

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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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