Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture
2016 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 27, no 1, 015502Article in journal (Refereed) PublishedText
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
2016. Vol. 27, no 1, 015502
monolayer, adsorption mechanism, sensing, work function, DFT
IdentifiersURN: urn:nbn:se:uu:diva-274266DOI: 10.1088/0957-4484/27/1/015502ISI: 000366718600010PubMedID: 26599020OAI: oai:DiVA.org:uu-274266DiVA: diva2:900162
FunderCarl Tryggers foundation Swedish Research CouncilSwedish InstituteSwedish Energy Agency