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Updated: Sep 30, 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

周期密度函数理论研究甲激活在La(2)O(3) 上:O(2-),O(-),O(2)(2-),氧点缺陷和Sr(2+) 杂的表面位点的活性

Michael S Palmer1, Matthew Neurock, Michael M Olken

  • 1Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22903, USA.

Journal of the American Chemical Society
|July 11, 2002
PubMed
概括

在La(2)O(3)(001) 上的阳离子O ((s) ((-) 位点对甲激活最为活跃. 使用的兴奋剂会产生类似的活性位点,这表明甲具有氧化合的潜力.

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