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

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 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

SUBMITTER: Onawole AT 

PROVIDER: S-EPMC9053062 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature