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Glycerol Adsorption on TiO2 Surfaces: A Systematic Periodic DFT Study

dc.contributor.authorMuñoz Peña A.C
dc.contributor.authorFlórez E
dc.contributor.authorNúñez-Zarur F.
dc.date.accessioned2025-04-28T22:10:49Z
dc.date.available2025-04-28T22:10:49Z
dc.date.created2025
dc.identifier.issn21911363
dc.identifier.urihttp://hdl.handle.net/11407/8909
dc.descriptionConversion of glycerol to added-value products is desirable due to its surplus during biodiesel synthesis. TiO2 has been the most explored catalyst. We performed a systematic study of glycerol adsorption on anatase (101), anatase (001), and rutile (110) TiO2 at the Density Functional Theory level. We found several adsorption modes on these surfaces, with anatase (101) being the less reactive one, leading to adsorption energies between −0.8 and −0.4 eV, with all adsorptions molecular in nature. On the contrary, anatase (001) is the most reactive surface, leading to both molecular and dissociative adsorption modes, with energies ranging from −4 to −1 eV and undergoing severe surface reconstructions in some cases. Rutile (110) also shows both molecular and dissociative adsorptions, but it is less reactive than anatase (001). Surfaces with oxygen vacancies affects the adsorbed states and energies. The electronic structure analysis reveals that glycerol adsorption mainly affects the band gap of the material and not the individual contributions to the valence and conduction band. Bader charge analysis shows that strong adsorption modes on anatase (001) and rutile (110) are associated with large charge transfer from glycerol to the surface, while weak and molecular adsorption modes involve low charge transfer. © 2024 The Authors. ChemistryOpen published by Wiley-VCH GmbH.
dc.language.isoeng
dc.publisherJohn Wiley and Sons Inc
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85216263219&doi=10.1002%2fopen.202400153&partnerID=40&md5=14b9012ef11d1033b5cac359905e905a
dc.sourceChemistryOpen
dc.sourceChemistryOpen
dc.sourceScopus
dc.subjectab initio calculation
dc.subjectAdsorption energy
dc.subjectGlycerol adsorption
dc.subjectTiO2
dc.subjectTitanium dioxide
dc.subjectGlycerol
dc.subjectMolecular docking
dc.subjectSpecific energy
dc.subjectAb initio calculations
dc.subjectAdsorption energies
dc.subjectAdsorption modes
dc.subjectDFT study
dc.subjectEnergy
dc.subjectGlycerol adsorption
dc.subjectMolecular and dissociative adsorption
dc.subjectPeriodic DFT
dc.subjectTiO 2
dc.subjectTitania
dc.subjectTitanium dioxide
dc.subjectab initio calculation
dc.subjectAdsorption energy
dc.subjectGlycerol adsorption
dc.subjectTiO2
dc.subjectTitanium dioxide
dc.titleGlycerol Adsorption on TiO2 Surfaces: A Systematic Periodic DFT Study
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.type.spaArtículo revisado por pares
dc.identifier.doi10.1002/open.202400153
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationMuñoz Peña, A.C., Chemistry and Biochemistry Department, New Mexico State University, Las Cruces, NM 88001, United States, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.affiliationFlórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.affiliationNúñez-Zarur, F., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia, Departamento de Química, Facultad de Ciencias, Universidad Nacional de, Colombia − Sede Bogotá, Carrera 30 No., 45–03, Bogotá, 111321, Colombia
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dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.instnameinstname:Universidad de Medellín


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