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Интеллектуальная Система Тематического Исследования НАукометрических данных |
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Modeling of CO, O2 adsorption and O2 dissociation on platinum and platinum-copper clustersтезисы доклада
- Авторы: Bandurist P.S., Nikitina N.A., Pichugina D.A., Kuzmenko N.E.
- Сборник: Успехи синтеза и комплексообразования, сборник тезисов 5-й Международной научной конференции, 2019
- Тезисы
- Год издания: 2019
- Место издания: Типография РУДН Москва
- Первая страница: 156
- Последняя страница: 156
- Аннотация: The purpose of this study was to compare the processes of CO, O2 adsorption and oxygen dissociation occurring on two different catalytic systems: platinum and platinum-copper using methods of quantum chemistry. Catalysts based on Pt13 and Pt12Cu clusters were considered. At the beginning of the work it was established how the insertion of an additional copper atom affects the structure of the platinum cluster. The most stable structure of the Pt12Cu cluster is that in which the copper atom is located on the edge. There are no special changes in the cluster geometry when it is doped. Next, we simulated the adsorption of molecular oxygen and carbon monoxide on two Pt13 and Pt12Cu clusters. The most beneficial interaction of carbon monoxide on a bimetallic cluster is realized as far as possible from the copper atom. When oxygen interacts with a platinum cluster, superoxide and peroxide complexes are formed, and with a bimetallic platinum-copper cluster, only peroxide complexes are formed. When considering the dissociation of oxygen, a transition state and activation energy were found on two model catalytic systems. The introduction of a copper atom into the Pt13 cluster reduces the activation energy in the oxygen dissociation reaction. The most advantageous position for the adsorption of the oxygen molecule on a bimetallic cluster is a position that is not in close proximity to the copper atom. It can be assumed that the role of copper is to change the electronic properties of the cluster, contributing to an increase in its reactivity.
- Добавил в систему: Бандурист Павел Сергеевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Первая страница | Титульный лист | Titulnyij_list.png | 59,8 КБ | 17 февраля 2023 [BanduristPS] |
| 2. | Полный текст | Стр. 156 | Str._156.png | 120,0 КБ | 17 февраля 2023 [BanduristPS] |