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Interaction of CO with an hBN surface doped with Ti and Pt: A First Principles Study

dc.creatorJ. M. Ramírez de Arellano
dc.date2017
dc.date.accessioned2018-10-18T22:08:28Z
dc.date.available2018-10-18T22:08:28Z
dc.identifier.issn17426588
dc.identifier.doi10.1088/1742-6596/792/1/012074
dc.identifier.urihttp://hdl.handle.net/11285/630587
dc.descriptionWe studied the possible catalytic effect that a transition metal atom could have after being adsorbed in a surface of hexagonal boron nitride (hBN). We considered platinum and titanium, performing ab-initio calculations, including molecular dynamics at 300K, within the Density Functional Theory. We considered an hBN surface either with a vacancy of a Boron atom, or with a vacancy of a Nitrogen atom, and we found that both titanium and platinum are absorbed at the place of the vacancy for both cases considered. Afterwards, we found that this decoration of the hBN surface indeed has a catalytic effect on the adsorption of a carbon monoxide molecule. Possible desorption was explored, at 800 K. To perform the calculations, the Quantum ESPRESSO package code was used. The generalized gradient corrected Perdew-Burke-Ernzerhof (PBE) approximation was used for the exchange and correlation functional. © Published under licence by IOP Publishing Ltd.
dc.languageeng
dc.publisherInstitute of Physics Publishing
dc.relationhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85016294461&doi=10.1088%2f1742-6596%2f792%2f1%2f012074&partnerID=40&md5=8a26bfea245219450bab70bbcc1ad868
dc.relationInvestigadores
dc.relationEstudiantes
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0
dc.sourceJournal of Physics: Conference Series
dc.subjectAtoms
dc.subjectCalculations
dc.subjectCarbon
dc.subjectCarbon monoxide
dc.subjectMolecular dynamics
dc.subjectPlatinum
dc.subjectTitanium
dc.subjectTransition metals
dc.subjectAb initio calculations
dc.subjectCatalytic effects
dc.subjectExchange and correlation
dc.subjectFirst-principles study
dc.subjectGeneralized gradients
dc.subjectHexagonal boron nitride (h-BN)
dc.subjectPerdew-burke-ernzerhof
dc.subjectTransition metal atoms
dc.subjectDensity functional theory
dc.subject.classification7 INGENIERÍA Y TECNOLOGÍA
dc.titleInteraction of CO with an hBN surface doped with Ti and Pt: A First Principles Study
dc.typeConferencia
dc.identifier.volume792
dc.identifier.issue1
refterms.dateFOA2018-10-18T22:08:28Z


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