Ab initio insights into the interaction mechanisms between boron, nitrogen and oxygen doped diamond surfaces and water molecules
File(s)DLC_accepted.pdf (1.82 MB)
Accepted version
Author(s)
Ayestaran Latorre, Carlos
Ewen, James
Dini, Daniele
Righi, Maria Clelia
Type
Journal Article
Abstract
Diamond and diamond-like carbon coatings are used in many applications ranging from biomedicine to tribology. A wide range of dopants have been tested to modify the hydrophilicity of these surfaces, since this is central to their biocompatibility and tribological performance in aqueous environments. Despite the large number of experimental investigations, an atomistic understanding of the effects of different dopants on carbon film hydrophilicity is still lacking. In this study, we employ ab initio calculations to elucidate the effects of B, N, and O dopants in several mechanisms that could modify interactions with water molecules and thus hydrophilicity. These include the adsorption of intact water molecules on the surfaces, minimum energy pathways for water dissociation, and subsequent interactions of hydrogenated and hydroxylated surfaces with water molecules. We find that all of the dopants considered enhance hydrophilicity, but they do so through different means. Most notably, B dopants can spontaneously chemisorb intact water molecules and increase its interactions in H-bond networks.
Date Issued
2021-01-01
Date Acceptance
2020-09-14
Citation
Carbon, 2021, 171, pp.575-584
ISSN
0008-6223
Publisher
Elsevier
Start Page
575
End Page
584
Journal / Book Title
Carbon
Volume
171
Copyright Statement
© 2020 Published by Elsevier Ltd. . This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor
Royal Academy Of Engineering
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Grant Number
RF\201920\19\269
EP/N025954/1
EP/P030211/1
Subjects
Nanoscience & Nanotechnology
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Date Publish Online
2020-09-16