Photochemical CO2 conversion on pristine and Mg-doped gallium nitride (GaN): a comprehensive DFT study based on a cluster model approach

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dc.contributor.authorButera, Valeriacs
dc.contributor.authorDetz, Hermanncs
dc.coverage.issue23cs
dc.coverage.volume5cs
dc.date.accessioned2021-11-12T22:56:39Z
dc.date.available2021-11-12T22:56:39Z
dc.date.issued2021-11-23cs
dc.description.abstractThe photochemical reduction of carbon dioxide (CO2) into methanol is very appealing since it requires sunlight as the only energy input. However, the development of highly selective and efficient photocatalysts is still very challenging. It has been reported that CO2 can be spontaneously activated on gallium nitride (GaN). Moreover, the photocatalytic activity for CO2 conversion into methanol can be drastically enhanced by incorporating a small amount of Mg dopant. In this work, density functional theory (DFT) based on a cluster model approach has been applied to further explore the photocatalytic activity of bare GaN towards CO2 adsorption and conversion. We extended the investigation of Mg-doping replacing one Ga atom with Mg on three different sites and evaluated the consequent effects on the band gaps and CO2 adsorption energies. Finally, we explore different routes leading to the production of methanol and evaluate the catalytic activity of bare GaN by applying the energetic span model (ESM) in order to identify the rate-determining states which are fundamental for suggesting modifications that can improve the photocatalytic activity of this promising material.en
dc.formattextcs
dc.format.extent1-12cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMATERIALS CHEMISTRY FRONTIERS. 2021, vol. 5, issue 23, p. 1-12.en
dc.identifier.doi10.1039/d1qm01118acs
dc.identifier.issn2052-1537cs
dc.identifier.other172959cs
dc.identifier.urihttp://hdl.handle.net/11012/202262
dc.language.isoencs
dc.publisherRoyal Society of Chemistrycs
dc.relation.ispartofMATERIALS CHEMISTRY FRONTIERScs
dc.relation.urihttps://pubs.rsc.org/en/content/articlelanding/2021/QM/D1QM01118Acs
dc.rightsCreative Commons Attribution 3.0 Unportedcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2052-1537/cs
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/cs
dc.subjecteffective core potentialsen
dc.subjectcarbon-dioxideen
dc.subjectmolecular calculationsen
dc.subjectreductionen
dc.subjectwateren
dc.subjectmethanolen
dc.titlePhotochemical CO2 conversion on pristine and Mg-doped gallium nitride (GaN): a comprehensive DFT study based on a cluster model approachen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-172959en
sync.item.dbtypeVAVen
sync.item.insts2022.01.03 00:58:22en
sync.item.modts2022.01.03 00:19:45en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Epitaxní materiály a nanostrukturycs
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Epitaxní materiály a nanostruktury