Title Adsorption of C and $CH_{x}$ radicals on anatase (001) and the influence of oxygen vacanciesAdsorption of C and $CH_{x}$ radicals on anatase (001) and the influence of oxygen vacancies Author Huygh, Stijn Neyts, Erik C. Faculty/Department Faculty of Sciences. Chemistry Research group Plasma, laser ablation and surface modeling - Antwerp (PLASMANT) Publication type article Publication 2015Washington, D.C., 2015 Subject Physics Chemistry Engineering sciences. Technology Source (journal) The journal of physical chemistry : C : nanomaterials and interfaces. - Washington, D.C., 2007, currens Volume/pages 119(2015):9, p. 4908-4921 ISSN 1932-7447 ISI 000350840700052 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy. Full text (open access) https://repository.uantwerpen.be/docman/irua/a752ef/6292ca79.pdf E-info https://repository.uantwerpen.be/docman/iruaauth/6bb1e3/0a09851.pdf http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000350840700052&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000350840700052&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000350840700052&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle