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

journal contribution
submitted on 2024-06-02, 13:28 and posted on 2024-06-02, 13:29 authored by Abdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Giuliano Carchini, A. Sakhaee-Pour, Golibjon R. Berdiyorov

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 CH4 on 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.

Other Information

Published in: RSC Advances
See article on publisher's website:


Qatar National Research Fund (NPRP11S-1228-170138), Qatari Tight-Gas Reservoirs: Estimation of Ultimate Recovery.



Royal Society of Chemistry

Publication Year

  • 2020

License statement

This Item is licensed under the Creative Commons Attribution-NonCommercial 3.0 Unported International License.

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU
  • Qatar University
  • College of Engineering - QU
  • Gas Processing Center - CENG
  • Texas A&M University at Qatar