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    Effect of surface morphology on methane interaction with calcite: a DFT study

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    Date
    2020
    Author
    Onawole A.T.
    Hussein I.A.
    Carchini G.
    Sakhaee-Pour A.
    Berdiyorov G.R.
    Metadata
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    Abstract
    Natural gas, consisting primarily of methane, is found in carbonate reservoirs of which calcite is major component. However, the complexity and heterogeneity of carbonate reservoirs remain a major challenge in estimating ultimate recovery. Herein, density functional theory calculations are employed to study the effect of surface morphology on the adsorption of CH4on the surface of CaCO3(calcite). Among the 9 different surface symmetries considered, the strongest adsorption (and consequently the largest adsorption capacity) of methane is found for the 110 surface of the material. In fact, the adsorption capacity of this surface is more than an order of magnitude larger than the one for the 104 surface, which is the lowest energy surface for the calcite. The obtained results are explained by structural analysis and charge calculations. These findings can be useful for the estimation of the ultimate gas recovery taking into account heterogeneous porosity and permeability of the carbonate reservoirs.
    URI
    https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084308532&doi=10.1039%2fd0ra02471f&partnerID=40&md5=bddf7d59e1869731e40ff7601d3c4a8a
    DOI/handle
    http://dx.doi.org/10.1039/d0ra02471f
    http://hdl.handle.net/10576/30409
    Collections
    • Chemical Engineering [‎1194‎ items ]
    • GPC Research [‎501‎ items ]

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