Effect of Van Der Waals Interactions on the Chemisorption and Physisorption of Phenol and Phenoxy on Metal Surfaces

dc.authorid Donadio, Davide/0000-0002-2150-4182
dc.authorwosid Donadio, Davide/C-6971-2008
dc.authorwosid Donadio, Davide/N-1117-2019
dc.contributor.author Pekoz, Rengin
dc.contributor.author Donadio, Davide
dc.contributor.other Department of Electrical & Electronics Engineering
dc.date.accessioned 2024-07-05T14:30:56Z
dc.date.available 2024-07-05T14:30:56Z
dc.date.issued 2016
dc.department Atılım University en_US
dc.department-temp [Pekoz, Rengin] Atilim Univ, Dept Elect & Elect Engn, TR-06836 Ankara, Turkey; [Donadio, Davide] Univ Calif Davis, Dept Chem, One Shields Ave, Davis, CA 95616 USA; [Pekoz, Rengin; Donadio, Davide] Max Planck Inst Polymer Res, Ackermannweg 10, D-55128 Mainz, Germany en_US
dc.description Donadio, Davide/0000-0002-2150-4182 en_US
dc.description.abstract The adsorption of phenol and phenoxy on the (111) surface of Au and Pt has been investigated by density functional theory calculations with the conventional PBE functional and three different non-local van derWaals (vdW) exchange and correlation functionals. It is found that both phenol and phenoxy on Au(111) are physisorbed. In contrast, phenol on Pt(111) presents an adsorption energy profile with a stable chemisorption state and a weakly metastable physisorbed precursor. While the use of vdW functionals is essential to determine the correct binding energy of both chemisorption and physisorption states, the relative stability and existence of an energy barrier between them depend on the semi-local approximations in the functionals. The first dissociation mechanism of phenol, yielding phenoxy and atomic hydrogen, has been also investigated, and the reaction and activation energies of the resulting phenoxy on the flat surfaces of Au and Pt were discussed. Published by AIP Publishing. en_US
dc.description.sponsorship MPRG program of the MPG en_US
dc.description.sponsorship We acknowledge the RZG of the Max Planck Society for computational resources. The authors were funded by the MPRG program of the MPG. en_US
dc.identifier.citationcount 23
dc.identifier.doi 10.1063/1.4962236
dc.identifier.issn 0021-9606
dc.identifier.issn 1089-7690
dc.identifier.issue 10 en_US
dc.identifier.pmid 27634269
dc.identifier.uri https://doi.org/10.1063/1.4962236
dc.identifier.uri https://hdl.handle.net/20.500.14411/631
dc.identifier.volume 145 en_US
dc.identifier.wos WOS:000383959000027
dc.identifier.wosquality Q1
dc.institutionauthor Ronganakis, Rengin Peköz
dc.language.iso en en_US
dc.publisher Aip Publishing en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/openAccess en_US
dc.subject [No Keyword Available] en_US
dc.title Effect of Van Der Waals Interactions on the Chemisorption and Physisorption of Phenol and Phenoxy on Metal Surfaces en_US
dc.type Article en_US
dc.wos.citedbyCount 23
dspace.entity.type Publication
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