Effect of surface morphology on methane interaction with calcite: a DFT study
Abdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Giuliano Carchini, A. Sakhaee-Pour, G. R. Berdiyorov
Abstract
(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.
Topics & Concepts
CalciteAdsorptionMethaneCarbonatePorosityCarbonate rockCalcium carbonateChemical engineeringMineralogyChemistryMaterials scienceComposite materialPhysical chemistryOrganic chemistryEngineeringHydrocarbon exploration and reservoir analysisMethane Hydrates and Related PhenomenaCO2 Sequestration and Geologic Interactions