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Updated: Jun 28, 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

[tpyRu(IV) =O]2L3+によって促進される水酸化触媒のメカニズム:計算による研究

Xiaofan Yang1, Mu-Hyun Baik

  • 1Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.

Journal of the American Chemical Society
|November 13, 2008
PubMed
まとめ

水酸化触媒[tpyRu(II) -OH(2)](2)L(3+) は,陽子結合酸化によって活性化する必要があります. 密度関数理論の計算は,O2生成のメカニズムを明らかにし,陽子支援による分子間結合を好む.

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Reductive Electropolymerization of a Vinyl-containing Poly-pyridyl Complex on Glassy Carbon and Fluorine-doped Tin Oxide Electrodes

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