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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
10:52

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

Published on: April 12, 2019

揭开支持的Au的高催化活性起源:基于密度函数理论的解释

Norge Cruz Hernandez1, Javier Fdez Sanz, José A Rodriguez

  • 1Departamento de Química Física, Facultad de Química, Universidad de Sevilla, E-41012 Sevilla, Spain.

Journal of the American Chemical Society
|December 7, 2006
PubMed
概括

这项研究表明,氧化- (TiOx-Mo) 表面上的金 (Au) 薄膜对一氧化碳 (CO) 氧化具有很高的催化活性. 特定的黄金覆盖显著降低了反应能量屏障,提高了催化性能.

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