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Updated: Jun 20, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

在气相Pd4集群上氧化CO的反应中间体:密度功能研究

Bulumoni Kalita1, Ramesh C Deka

  • 1Department of Chemical Sciences, Tezpur University, Tezpur 784028, Assam, India.

Journal of the American Chemical Society
|September 2, 2009
PubMed
概括

密度函数理论显示,正电荷和中性团 (Pd(4) ((+) 和Pd(4)) 在催化一氧化碳 (CO) 氧化方面比负电荷团更有效. 分离氧是最好的氧化剂.

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