The Molecular Mechanism of H2O2 Decomposition in a Reaction with an Au25(SCH3)12 Cluster
- Авторлар: Nikitenko N.1, Shestakov A.1,2
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Мекемелер:
- 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
- Шығарылым: Том 97, № 6 (2023)
- Беттер: 860-870
- Бөлім: ФИЗИЧЕСКАЯ ХИМИЯ НАНОКЛАСТЕРОВ, СУПРАМОЛЕКУЛЯРНЫХ СТРУКТУР И НАНОМАТЕРИАЛОВ
- URL: https://journals.rcsi.science/0044-4537/article/view/136629
- DOI: https://doi.org/10.31857/S0044453723060213
- EDN: https://elibrary.ru/KCPHXC
- ID: 136629
Дәйексөз келтіру
Аннотация
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.
Негізгі сөздер
Авторлар туралы
N. Nikitenko
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Email: ng_nikitenko@mail.ru
Chernogolovka, Moscow oblast, Russia
A. Shestakov
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
Хат алмасуға жауапты Автор.
Email: ng_nikitenko@mail.ru
Chernogolovka, Moscow oblast, Russia; Moscow, Russia
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