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

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...

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Bibliographic Details
Published in:RSC advances 2020-04, Vol.1 (28), p.16669-16674
Main Authors: Onawole, Abdulmujeeb T, Hussein, Ibnelwaleed A, Carchini, Giuliano, Sakhaee-Pour, A, Berdiyorov, Golibjon R
Format: Article
Language:English
Subjects:
Adsorption
Calcite
Calcium carbonate
Chemistry
Density functional theory
Gas recovery
Heterogeneity
Mathematical analysis
Methane
Morphology
Natural gas
Porosity
Reservoirs
Structural analysis
Surface chemistry
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Summary: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 CH 4 on the surface of CaCO 3 (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. Adsorption and surface energies of methane on different calcite morphologies.
ISSN:2046-2069
2046-2069
DOI:10.1039/d0ra02471f