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

被引：0
|
作者：
Dokhlikova, Nadezhda V. [1 ]
Gatin, Andrey K. [1 ]
Sarvadii, Sergey Y. [1 ]
Tastaibek, Dinara [2 ]
Slutskii, Vladislav G. [1 ]
Grishin, Maxim V. [1 ]
机构：
[1] Russian Acad Sci FRCCP RAS, NN Semenov Fed Res Ctr Chem Phys, Kosygina St 4, Moscow 119991, Russia
[2] Satbaev Univ KazNRTU, Inst Cybernet & Informat Technol, Satbaeva St 22A, Alma Ata 050013, Kazakhstan
来源：
MATERIALS | 2025年 / 18卷 / 03期
基金：
俄罗斯科学基金会;
关键词：
quantum chemistry; DFT; modelling; nanoparticles; adsorption; surface; gold; platinum; nickel; ELECTRONIC-STRUCTURE; HYDROGEN; DISSOCIATION;
D O I：
10.3390/ma18030631
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页数：16
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