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RAS Chemistry & Material ScienceЖурнал физической химии Russian Journal of Physical Chemistry

  • ISSN (Print) 0044-4537
  • ISSN (Online) 3034-5537

The Molecular Mechanism of H2O2 Decomposition in a Reaction with an Au25(SCH3)12 Cluster

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PII
10.31857/S0044453723060213-1
DOI
10.31857/S0044453723060213
Publication type
Status
Published
Authors
N. G. Nikitenko
  • Affiliation:
    Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
    Faculty of Fundamental Physical and Chemical Engineering, Moscow State University
Volume/ Edition
Volume 97 / Issue number 6
Pages
860-870
Abstract
The reactions of neutral and anionic Au25(SCH3)12 clusters with one H2O2 molecule (mechanism I) and with its dimer (H2O2)2 (mechanism II) have been studied within the framework of the density functional theory (DFT). It has been established that all processes proceed with low activation barriers and a large gain in energy during the formation of products, and also that mechanisms I and II are interconnected. Based on the calculated data, the structure of gold clusters with the most probable active centers for further interaction with methane, which contain one or two O atoms, is proposed. In this case, clusters containing the O2 fragment can form not only in the reaction of the initial cluster Au25(SCH3)12 with hydrogen peroxide, but also with molecular oxygen, since the O2 adsorption energy is low and the process is close to equilibrium.
Keywords
кластер золота пероксид водорода механизм реакции метод функционала плотности
Date of publication
12.09.2025
Year of publication
2025
Number of purchasers
0
Views
8

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