Show simple item record

dc.contributor.authorLi, Shu-Long
dc.contributor.authorKan, Xiang
dc.contributor.authorYin, Hui
dc.contributor.authorGan, Li-Yong
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorZhao, Yong
dc.date.accessioned2017-11-02T09:09:33Z
dc.date.available2017-11-02T09:09:33Z
dc.date.issued2017
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.
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.pmid29098219
dc.identifier.doi10.1039/c7cp05195f
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.
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.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP05195F#!divAbstract
dc.rightsArchived with thanks to Phys. Chem. Chem. Phys.
dc.titlePotential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhys. Chem. Chem. Phys.
dc.eprint.versionPost-print
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, China
dc.contributor.institutionSchool of Materials Science and Engineering, South China University of Technology, Guangzhou 510006, China
kaust.personSchwingenschlögl, Udo


Files in this item

Thumbnail
Name:
c7cp05195f.pdf
Size:
2.153Mb
Format:
PDF
Description:
Accepted Manuscript

This item appears in the following Collection(s)

Show simple item record