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Updated: Jul 18, 2026

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

Effect of pre-covered oxygen on the dehydrogenation reactions over copper surface: a density functional theory study

Shu-Xia Tao1, Gui-Chang Wang, Xian-He Bu

  • 1Department of Chemistry and the Center of Theoretical Chemistry Study, Nankai University, Tianjin 300071, People's Republic of China.

The Journal of Physical Chemistry. B
|December 22, 2006
PubMed

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