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Updated: Jun 23, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Evidence for Pt(II)-based molecular catalysis in the thermal reduction of water into molecular hydrogen
Kosei Yamauchi1, Shigeyuki Masaoka, Ken Sakai
1Department of Chemistry, Faculty of Science, Kyushu University, Hakozaki 6-10-1, Higashi-ku, Fukuoka 812-8581, Japan.
Abstract:
The one-electron-reduced form of methylviologen (MV(+*)), generated in situ by bulk electrolysis of methylviologen (MV(2+)), was for the first time reacted with various Pt(II) complexes in aqueous media without light irradiation to reveal that thermal reduction of water into molecular hydrogen is indeed highly promoted by the Pt(II)-based molecular catalysts.
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