Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: A first-principles investigation

Handle URI:
http://hdl.handle.net/10754/563938
Title:
Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: A first-principles investigation
Authors:
Liu, Xin; Duan, Ting; Meng, Changgong; Han, Yu ( 0000-0003-1462-1118 )
Abstract:
Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations. As a joint effect of the high reactivity of both a single Pt atom and a boron vacancy defect (PtBV), the Pt-N interaction is -4.40 eV and is already strong enough to prohibit the diffusion and aggregation of the stabilized Pt atom. Facilitated by the upshifted Pt-d states originated from the Pt-N interaction, the barriers for CO oxidation through the Langmuir-Hinshelwood mechanism for formation and dissociation of peroxide-like intermediate and the regeneration are as low as 0.38, 0.10 and 0.04 eV, respectively, suggesting the superiority of PtBV as a catalyst for low temperature CO oxidation.
KAUST Department:
Advanced Membranes and Porous Materials Research Center; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; Nanostructured Functional Materials (NFM) laboratory
Publisher:
Royal Society of Chemistry (RSC)
Journal:
RSC Adv.
Issue Date:
2015
DOI:
10.1039/c4ra14482a
Type:
Article
ISSN:
20462069
Sponsors:
This work was supported by NSFC (21373036, 21103015, 21271037 and 11174045), the Fundamental Research Funds for the Central Universities (DUT12LK14 and DUT14LK09), the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203), the Key Science and Technology International Cooperation Foundation of Hainan Province, China (KJHZ2014-08) and the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. Y. H would also thank Dalian University of Technology for the Seasky Professorship.
Appears in Collections:
Articles; Advanced Membranes and Porous Materials Research Center; Physical Sciences and Engineering (PSE) Division; Chemical Science Program

Full metadata record

DC FieldValue Language
dc.contributor.authorLiu, Xinen
dc.contributor.authorDuan, Tingen
dc.contributor.authorMeng, Changgongen
dc.contributor.authorHan, Yuen
dc.date.accessioned2015-08-03T12:20:12Zen
dc.date.available2015-08-03T12:20:12Zen
dc.date.issued2015en
dc.identifier.issn20462069en
dc.identifier.doi10.1039/c4ra14482aen
dc.identifier.urihttp://hdl.handle.net/10754/563938en
dc.description.abstractTaking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations. As a joint effect of the high reactivity of both a single Pt atom and a boron vacancy defect (PtBV), the Pt-N interaction is -4.40 eV and is already strong enough to prohibit the diffusion and aggregation of the stabilized Pt atom. Facilitated by the upshifted Pt-d states originated from the Pt-N interaction, the barriers for CO oxidation through the Langmuir-Hinshelwood mechanism for formation and dissociation of peroxide-like intermediate and the regeneration are as low as 0.38, 0.10 and 0.04 eV, respectively, suggesting the superiority of PtBV as a catalyst for low temperature CO oxidation.en
dc.description.sponsorshipThis work was supported by NSFC (21373036, 21103015, 21271037 and 11174045), the Fundamental Research Funds for the Central Universities (DUT12LK14 and DUT14LK09), the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203), the Key Science and Technology International Cooperation Foundation of Hainan Province, China (KJHZ2014-08) and the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. Y. H would also thank Dalian University of Technology for the Seasky Professorship.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titlePt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: A first-principles investigationen
dc.typeArticleen
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.contributor.departmentNanostructured Functional Materials (NFM) laboratoryen
dc.identifier.journalRSC Adv.en
dc.contributor.institutionSchool of Chemistry, Dalian University of TechnologyDalian, Chinaen
kaust.authorHan, Yuen
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