Modeling of Hydrogen and Oxygen Adsorption on Gold, Copper, Nickel, Platinum and Palladium Nanoparticles Deposited on Graphite Support with Different Defects

IF 1.4 4区化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Russian Journal of Physical Chemistry B Pub Date : 2025-04-21 DOI:10.1134/S1990793124701616

E. I. Rudenko, N. V. Dohlikova, A. K. Gatin, M. V. Grishin

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Abstract

In order to study in more detail the adsorption of hydrogen and oxygen on the surface of gold, copper, nickel, platinum and palladium nanoparticles deposited on graphite supports, quantum chemical modeling within the framework of density functional theory was carried out, as a result of which the bonding energies of metal clusters on graphite with different defects with atomic hydrogen and oxygen were calculated, and the changes in the density of states of metal atoms upon interaction with these adatoms were studied. A greater decrease in density of states was found for adsorption of O at the interface of the copper cluster, H at the interface and O at the top of the gold cluster, respectively. The platinum cluster has the most active top. For the palladium cluster, the whole surface is reactive at hydrogen adsorption and has more stable adsorption site on interface at oxygen adsorption. Oxygen adsorption on nickel cluster is much more stable than hydrogen adsorption. All the above conclusions are in agreement with the results of experimental studies.

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不同缺陷石墨载体上沉积金、铜、镍、铂和钯纳米粒子对氢和氧的吸附模拟

为了更详细地研究沉积在石墨载体上的金、铜、镍、铂和钯纳米颗粒表面的氢和氧的吸附，在密度泛函理论框架下进行了量子化学建模，计算了不同缺陷石墨上金属团簇与原子氢和原子氧的键能。研究了金属原子与这些原子相互作用时态密度的变化。在铜团簇界面处吸附O，在界面处吸附H，在金团簇顶部吸附O，其态密度下降幅度较大。铂金簇有最活跃的顶部。对于钯簇，整个表面对氢的吸附都是反应性的，对氧的吸附在界面上有更稳定的吸附位点。氧在镍团簇上的吸附比氢在团簇上的吸附稳定得多。以上结论与实验研究结果一致。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Russian Journal of Physical Chemistry B 化学-物理：原子、分子和化学物理

CiteScore

2.20

自引率

71.40%

发文量

106

审稿时长

4-8 weeks

期刊介绍： Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.