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Updated: May 24, 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

分子モリブデン-オクソ電触媒によって水から水素を生成するメカニズムの計算および実験的研究

Eric J Sundstrom1, Xinzheng Yang, V Sara Thoi

  • 1Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of the American Chemical Society
|February 24, 2012
PubMed
まとめ

この研究は,モリブデン・オクソ複合体を用いて水素生成のための3段階の電気化学的メカニズムを明らかにしています. フッ化物の置換剤のような改変は,この水分裂触媒のエネルギー要求を低下させることができます.

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