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Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters
HPT Arts & RYK Sci Coll, Dept Phys, Nasik 422005, Maharashtra, India.
HPT Arts & RYK Sci Coll, Dept Phys, Nasik 422005, Maharashtra, India.
Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.ORCID iD: 0000-0003-1231-9994
2020 (English)In: Journal of CO2 Utilization, ISSN 2212-9820, E-ISSN 2212-9839, Vol. 35, p. 1-13Article in journal (Refereed) Published
Abstract [en]

By using first principles calculations based on density functional theory (DFT), we studied a mechanism for the efficient capture of multiple CO2 molecules on TMn doped C2N monolayer (TMn = Ti-n and Sc-n with n = 1-3). A comprehensive analysis revealed that all the metal clusters bind strongly to C2N monolayer; however the bindings of Sc-n are stronger than those of Ti-n clusters. On the basis of electronic structure calculations, it was found that uniformly distributed metal clusters transformed the semiconducting C2N monolayers into metal. The magnetic states of C2N also changed from non-magnetic to magnetic upon the introduction of metal dopants. We found that a maximum of six CO2 molecules could be adsorbed on C2N doped with dimers and trimers of both Sc and Ti clusters. Our van der Waals corrected DFT calculations showed that the average binding energies per CO2 molecule decreased with the increase in the number of incident CO2 molecules to metal functionalized C2N. Overall, Sc-n doped C2N monolayer anchored the CO2 molecules stronger than that of Ti-n doping. We believe that these findings would pave the way for the synthesis of efficient CO2 capture medium.

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 35, p. 1-13
Keywords [en]
Doping, Monolayer, Metal clusters, Adsorption, Dimers and trimers
National Category
Theoretical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-402395DOI: 10.1016/j.jcou.2019.08.014ISI: 000504484800001OAI: oai:DiVA.org:uu-402395DiVA, id: diva2:1386171
Funder
Swedish Research CouncilCarl Tryggers foundation Available from: 2020-01-16 Created: 2020-01-16 Last updated: 2020-01-16Bibliographically approved

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Ahuja, Rajeev

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