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AuthorBerdiyorov G.R.
AuthorNeek-Amal M.
AuthorHussein I.A.
AuthorMadjet M.E.
AuthorPeeters F.M.
Available date2022-04-25T10:59:48Z
Publication Date2017
Publication NameJournal of Materials Chemistry A
ResourceScopus
Identifierhttp://dx.doi.org/10.1039/c6ta08810d
URIhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85011256314&doi=10.1039%2fc6ta08810d&partnerID=40&md5=a5d73a467a4c41b3e6cf125d649e0fed
URIhttp://hdl.handle.net/10576/30427
AbstractDensity functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (?0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications.
Languageen
PublisherRoyal Society of Chemistry
SubjectDensity functional theory
Gas adsorption
Greenhouse gases
Monolayers
Adsorption properties
Strong interaction
Thermodynamically stable
Uptake capacity
Carbon dioxide
TitleLarge CO2 uptake on a monolayer of CaO
TypeArticle
Pagination2110-2114
Issue Number5
Volume Number5
dc.accessType Abstract Only


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