Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces.
Journal
The journal of physical chemistry. C, Nanomaterials and interfaces
ISSN: 1932-7447
Titre abrégé: J Phys Chem C Nanomater Interfaces
Pays: United States
ID NLM: 101299949
Informations de publication
Date de publication:
17 Aug 2023
17 Aug 2023
Historique:
received:
09
06
2023
revised:
20
07
2023
medline:
23
8
2023
pubmed:
23
8
2023
entrez:
23
8
2023
Statut:
epublish
Résumé
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures in electrocatalytic applications. Recent experiments have shown that electrodeposition can lead to the creation of stable small nanoclusters and even single gold adatoms on the BDD surfaces. We investigate the adsorption energy and kinetic stability of single gold atoms adsorbed onto an atomistic model of BDD surfaces by using density functional theory. The surface model is constructed using hybrid quantum mechanics/molecular mechanics embedding techniques and is based on an oxygen-terminated diamond (110) surface. We use the hybrid quantum mechanics/molecular mechanics method to assess the ability of different density functional approximations to predict the adsorption structure, energy, and barrier for diffusion on pristine and defective surfaces. We find that surface defects (vacancies and surface dopants) strongly anchor adatoms on vacancy sites. We further investigated the thermal stability of gold adatoms, which reveals high barriers associated with lateral diffusion away from the vacancy site. The result provides an explanation for the high stability of experimentally imaged single gold adatoms on BDD and a starting point to investigate the early stages of nucleation during metal surface deposition.
Identifiants
pubmed: 37609382
doi: 10.1021/acs.jpcc.3c03900
pmc: PMC10440818
doi:
Types de publication
Journal Article
Langues
eng
Pagination
16187-16203Informations de copyright
© 2023 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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