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Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2- experimental insights and DFT study of the (001) surface

2020Journal article Open access
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dc.contributor.authorBatalovic, K.
dc.contributor.authorRadakovic, J.
dc.contributor.authorBundaleski, N.
dc.contributor.authorRakocevic, Z.
dc.contributor.authorPasti, I.
dc.contributor.authorSkorodumova, N. V.
dc.contributor.authorRangel, C. M.
dc.date.accessioned2020-09-25T07:25:39Z
dc.date.available2024-12-01T01:30:43Z
dc.date.issued2020
dc.description.abstractABSTRACT: In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO(2)is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO(2)with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO(2)surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO(2)nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO(2)surface provide an insight into modifications occurring in the valence zone of TiO(2)due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationBatalovic, K... [et.al.] - Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2- experimental insights and DFT study of the (001) surface. In: Physical Chemistry Chemical Physics, 2020, Vol. 22 (33), p. 18536-18547pt_PT
dc.identifier.doi10.1039/d0cp03186kpt_PT
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/10400.9/3321
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherRoyal Society of Chemistrypt_PT
dc.relationPortugal/Serbia bilateral Project no. 451-0301765/2014-09/03pt_PT
dc.relationFCT - 22113 (AAC 01/SAICT/2016)pt_PT
dc.relation.publisherversionhttps://doi.org/10.1039/d0cp03186kpt_PT
dc.subjectHydrogen productionpt_PT
dc.subjectTitanium dioxidept_PT
dc.subjectNitrogen oxidespt_PT
dc.subjectNanoparticlespt_PT
dc.titleOrigin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2- experimental insights and DFT study of the (001) surfacept_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage18547pt_PT
oaire.citation.issue33pt_PT
oaire.citation.startPage18536pt_PT
oaire.citation.titlePhysical Chemistry Chemical Physicspt_PT
oaire.citation.volume22pt_PT
person.familyNameRangel
person.givenNameCarmen M.
person.identifier.ciencia-idAA13-FF7C-9E29
person.identifier.orcid0000-0001-7996-8142
person.identifier.ridD-5477-2011
person.identifier.scopus-author-id7006108156
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication804e595a-d539-46a2-ae78-6cadc8ca9457
relation.isAuthorOfPublication.latestForDiscovery804e595a-d539-46a2-ae78-6cadc8ca9457

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