Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts

Handle URI:
http://hdl.handle.net/10754/626100
Title:
Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts
Authors:
Li, Shu-Long; Kan, Xiang; Yin, Hui; Gan, Li-Yong; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Zhao, Yong
Abstract:
We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Li S-L, Kan X, Yin H, Gan L-Y, Schwingenschlogl U, et al. (2017) Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts. Phys Chem Chem Phys. Available: http://dx.doi.org/10.1039/c7cp05195f.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Phys. Chem. Chem. Phys.
Issue Date:
27-Oct-2017
DOI:
10.1039/c7cp05195f
Type:
Article
ISSN:
1463-9076; 1463-9084
Sponsors:
This work was supported by the National Natural Science Foundation of China (NSFC, Grant No.11504303) and the Graduate Innovative Experimental Practice Project of SWJTU (Grant No.YC201511102). We thank the National Supercomputing Center in Guangzhou for computational resources (Tianhe II supercomputer) and technical support. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP05195F#!divAbstract
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorLi, Shu-Longen
dc.contributor.authorKan, Xiangen
dc.contributor.authorYin, Huien
dc.contributor.authorGan, Li-Yongen
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorZhao, Yongen
dc.date.accessioned2017-11-02T09:09:33Z-
dc.date.available2017-11-02T09:09:33Z-
dc.date.issued2017-10-27en
dc.identifier.citationLi S-L, Kan X, Yin H, Gan L-Y, Schwingenschlogl U, et al. (2017) Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts. Phys Chem Chem Phys. Available: http://dx.doi.org/10.1039/c7cp05195f.en
dc.identifier.issn1463-9076en
dc.identifier.issn1463-9084en
dc.identifier.doi10.1039/c7cp05195fen
dc.identifier.urihttp://hdl.handle.net/10754/626100-
dc.description.abstractWe use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.en
dc.description.sponsorshipThis work was supported by the National Natural Science Foundation of China (NSFC, Grant No.11504303) and the Graduate Innovative Experimental Practice Project of SWJTU (Grant No.YC201511102). We thank the National Supercomputing Center in Guangzhou for computational resources (Tianhe II supercomputer) and technical support. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP05195F#!divAbstracten
dc.rightsArchived with thanks to Phys. Chem. Chem. Phys.en
dc.titlePotential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalystsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhys. Chem. Chem. Phys.en
dc.eprint.versionPost-printen
dc.contributor.institutionKey Laboratory of Magnetic Levitation Technologies and Maglev Trains (Ministry of Education), Superconductivity and New Energy R&D Center, Southwest Jiaotong University, Chengdu 610031, Chinaen
dc.contributor.institutionSchool of Materials Science and Engineering, South China University of Technology, Guangzhou 510006, Chinaen
kaust.authorSchwingenschlögl, Udoen
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