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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

ガス相Pd4クラスターにおけるCO酸化の反応中間物質:密度関数研究

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
まとめ

密度関数理論は,正電荷と中性パラジウムクラスター (Pd(4) ((+) とPd(4)) が,負電荷のクラスターよりも,一酸化炭素 (CO) の酸化を触媒化するのにより効果的であることを明らかにしています. 分離した酸素は最高の酸化剤です.

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