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المؤلفCarchini G.
المؤلفHussein I.
المؤلفAl-Marri M.J.
المؤلفShawabkeh R.
المؤلفMahmoud M.
المؤلفAparicio S.
تاريخ الإتاحة2022-04-25T10:59:47Z
تاريخ النشر2020
اسم المنشورApplied Surface Science
المصدرScopus
المعرّفhttp://dx.doi.org/10.1016/j.apsusc.2019.144575
معرّف المصادر الموحدhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85075365224&doi=10.1016%2fj.apsusc.2019.144575&partnerID=40&md5=b604a401ccebadb5f16677a960a620fe
معرّف المصادر الموحدhttp://hdl.handle.net/10576/30413
الملخصThe adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on calcite (104) has been studied by means of Density Functional Theory for molecular characterization of Enhanced Gas Recovery (EGR) CO2 injection. Results show that the geometry of both the surface and gas were not affected by the adsorption, highlighting the physisorption nature of the process. On average, water adsorbs the strongest followed by hydrogen sulfide, because of hydrogen bonding, and carbon dioxide comes next. Finally, nitrogen adsorption is stronger in average when compared to methane, with a certain degree of complexity. In general, all the configurations’ energies can be found in a range of less than 0.4 eV for each adsorbate. Nevertheless, the larger affinity of CO2 confirms the suitability of CO2 injection for methane release in EGR operations. The stronger water adsorption compared to carbon dioxide (−0.91 eV versus −0.38 eV) gives a quantitative estimate of the impact of water as impurity. Further investigations need to address the issue of water impurity, since this aspect could dramatically hinder the application of the whole technique. Coverage studies of methane and carbon dioxide further highlight the affinity of the latter to the carbonate surface.
راعي المشروعThe authors would like to acknowledge the support of Qatar National Research Fund (a member of Qatar Foundation) through Grant # NPRP10-0125-170235. The findings achieved herein are solely the responsibility of the authors. In addition, we would like to thank Texas A&M University in Qatar for the use of their computational resources.
اللغةen
الناشرElsevier B.V.
الموضوعAdsorption
Calcite
Carbon dioxide
Density functional theory
Gases
Hydrogen bonds
Methane
Physisorption
Recovery
Sulfur compounds
Carbonate surfaces
Degree of complexity
Enhanced gas recoveries
Molecular characterization
Natural gas recoveries
Nitrogen adsorption
Quantitative estimates
Theoretical study
Gas adsorption
العنوانA theoretical study of gas adsorption on calcite for CO2 enhanced natural gas recovery
النوعArticle
رقم المجلد504
dc.accessType Abstract Only


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