Surface Structure Effects on H and O Adsorption on Gold, Nickel and Platinum Nanoparticles
Dokhlikova N.V. Gatin A.K. Sarvadii S.Y. Tastaibek D. Slutskii V.G. Grishin M.V.
February 2025Multidisciplinary Digital Publishing Institute (MDPI)
Materials
2025#18Issue 3
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 (Formula presented.). For metals with a considerable matrix element, the adsorption energy decreases with the rise in coordination number, and vice versa.
adsorption , DFT , gold , modelling , nanoparticles , nickel , platinum , quantum chemistry , surface
Text of the article Перейти на текст статьи
N.N. Semenov Federal Research Center for Chemical Physics of Russian Academy of Sciences (FRCCP RAS), Kosygina Street 4, Moscow, 119991, Russian Federation
Institute of Cybernetics and Information Technology, Satbaev University (KazNRTU), Satbaeva Street 22A, Almaty, 050013, Kazakhstan
N.N. Semenov Federal Research Center for Chemical Physics of Russian Academy of Sciences (FRCCP RAS)
Institute of Cybernetics and Information Technology
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026