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AuthorCarchini G.
AuthorHussein I.
AuthorAl-Marri M.J.
AuthorShawabkeh R.
AuthorMahmoud M.
AuthorAparicio S.
Available date2022-04-25T10:59:45Z
Publication Date2020
Publication NameApplied Surface Science
ResourceScopus
Identifierhttp://dx.doi.org/10.1016/j.apsusc.2020.146472
URIhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85084333801&doi=10.1016%2fj.apsusc.2020.146472&partnerID=40&md5=8dc610a546c5aa79a639bd17578e425a
URIhttp://hdl.handle.net/10576/30403
AbstractThe adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on the “dense” (0 0 1) surface of α-quartz has been investigated by means of Density Functional Theory (DFT) for the molecular characterization of Enhanced Gas Recovery (EGR) processes by CO2 injection. Several configurations have been studied for the different compounds. Overall, the five molecules are weakly physisorbed on the surface; no charge transfer takes place and no new bonds are formed. The potential surface is quite flat, with all the different values falling into a range of less than 0.15 eV. Consequently, all the molecules can easily move from a configuration to the other. As for the order of preference, hydrogen sulfide adsorbs the most with a maximum adsorption energy of −0.23 eV, followed by carbon dioxide with −0.21 eV. For the other three molecules (H2O, CH4 and N2), there is no net sequence but values lower than that of CO2 are inferred. Coverage analysis of CO2 and CH4 show that carbon dioxide can replace methane on the surface improving its extraction, but high CO2 concentration could weaken its adsorption, hindering the whole process. These results could prove to be useful in designing the EGR process based on CO2 injection.
SponsorThis publication was made possible by NPRP Grant # 10-0125-170235 from Qatar National Research Fund (a member of Qatar Foundation). The findings achieved herein are solely the responsibility of the authors. Qatar University and the Gas Processing Center are acknowledged for their support. The authors would also like to thank Texas A&M University in Qatar for the use of their computational resources.
Languageen
PublisherElsevier B.V.
SubjectCharge transfer
Density functional theory
Gas adsorption
Molecules
Quartz
Sulfur compounds
Adsorption energies
CO2 concentration
Enhanced gas recoveries
Molecular characterization
Natural gas recoveries
Potential surfaces
Surface Improving
Theoretical study
Carbon dioxide
TitleA theoretical study of gas adsorption on α-quartz (0 0 1) for CO2 enhanced natural gas recovery
TypeArticle
Volume Number525
dc.accessType Abstract Only


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