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

Published on: April 12, 2019

Density functional theory of water-gas shift reaction on molybdenum carbide

Hiroyuki Tominaga1, Masatoshi Nagai

  • 1Graduate School of Bio-applications and Systems Engineering, Tokyo University of Agriculture and Technology, 2-24 Nakamachi, Koganei, Tokyo 184-8588, Japan.

The Journal of Physical Chemistry. B
|July 21, 2006
PubMed

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