Surface Structure Effects on H and O Adsorption on Gold, Nickel and Platinum Nanoparticles.

IF 3.1 3区材料科学 Q3 CHEMISTRY, PHYSICAL

Materials Pub Date : 2025-01-30 DOI:10.3390/ma18030631

Nadezhda V Dokhlikova, Andrey K Gatin, Sergey Y Sarvadii, Dinara Tastaibek, Vladislav G Slutskii, Maxim V Grishin

引用次数: 0

Abstract

Using quantum chemical modelling, in this work, we considered the structure effects determining the adsorption of H and O atoms on (111), (100), (110) and (211) surfaces of gold, nickel and platinum nanoparticles. Surface deformation enhanced the adatom bonding to active sites with a large coordination number on flat (111) and (100) surfaces, while no distinct tendency was observed on kinked (110) and (211) surfaces. The effect of the neighboring atoms depends on the coupling matrix element Vad2. For metals with a considerable matrix element, the adsorption energy decreases with the rise in coordination number, and vice versa.

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来源期刊

Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

5.80

自引率

14.70%

发文量

7753

审稿时长

1.2 months

期刊介绍： Materials (ISSN 1996-1944) is an open access journal of related scientific research and technology development. It publishes reviews, regular research papers (articles) and short communications. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced. Materials provides a forum for publishing papers which advance the in-depth understanding of the relationship between the structure, the properties or the functions of all kinds of materials. Chemical syntheses, chemical structures and mechanical, chemical, electronic, magnetic and optical properties and various applications will be considered.