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Stability of single gold atoms on defective and doped diamond surfaces
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Chaudhuri, Shayantan, Logsdail, Andrew J. and Maurer, Reinhard J. (2023) Stability of single gold atoms on defective and doped diamond surfaces. The Journal of Physical Chemistry C, 127 (32). pp. 16187-16203. doi:10.1021/acs.jpcc.3c03900 ISSN 1932-7455.
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Official URL: https://doi.org/10.1021/acs.jpcc.3c03900
Abstract
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.
Item Type: | Journal Article | ||||||||||||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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SWORD Depositor: | Library Publications Router | ||||||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Doped semiconductor nanocrystals -- Surface, Polycrystalline semiconductors, Gold, Metal nanoparticles , Precious metals, Nanostructured materials | ||||||||||||||||||||||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry C | ||||||||||||||||||||||||||||||
Publisher: | American Chemical Society | ||||||||||||||||||||||||||||||
ISSN: | 1932-7455 | ||||||||||||||||||||||||||||||
Official Date: | 17 August 2023 | ||||||||||||||||||||||||||||||
Dates: |
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Volume: | 127 | ||||||||||||||||||||||||||||||
Number: | 32 | ||||||||||||||||||||||||||||||
Page Range: | pp. 16187-16203 | ||||||||||||||||||||||||||||||
DOI: | 10.1021/acs.jpcc.3c03900 | ||||||||||||||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||||||||||||||
Date of first compliant deposit: | 1 September 2023 | ||||||||||||||||||||||||||||||
Date of first compliant Open Access: | 4 September 2023 | ||||||||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
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