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Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden; University of Queensland, Australia.
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2016 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 27, no 1, 015502Article in journal (Refereed) PublishedText
Abstract [en]

This work aims to efficiently capture CO2 on two-dimensional (2D) nanostructures for effective cleaning of our atmosphere and purification of exhausts coming from fuel engines. Here, we have performed extensive first principles calculations based on density functional theory (DFT) to investigate the interaction of CO2 on a recently synthesized ZnO monolayer (ZnO-ML) in its pure, defected and functionalized form. A series of rigorous calculations yielded the most preferential binding configurations of the CO2 gas molecule on a ZnO-ML. It is observed that the substitution of one oxygen atom with boron, carbon and nitrogen on the ZnO monolayer resulted into enhanced CO2 adsorption. Our calculations show an enriched adsorption of CO2 on the ZnO-ML when substituting with foreign atoms like B, C and N. The improved adsorption energy of CO2 on ZnO suggests the ZnO-ML could be a promising candidate for future CO2 capture.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2016. Vol. 27, no 1, 015502
Keyword [en]
monolayer, adsorption mechanism, sensing, work function, DFT
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-180479DOI: 10.1088/0957-4484/27/1/015502ISI: 000366718600010PubMedID: 26599020ScopusID: 2-s2.0-84949215848OAI: oai:DiVA.org:kth-180479DiVA: diva2:895458
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QC 20160119

Available from: 2016-01-19 Created: 2016-01-14 Last updated: 2016-01-19Bibliographically approved

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Hussain, TanveerAhuja, Rajeev
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