Comparison of CH4 and CO2 Adsorptions onto Calcite(10.4), Aragonite(011)Ca, and Vaterite(010)CO3 Surfaces: An MD and DFT Investigation.

ABSTRACT: The interaction between greenhouse gases (such as CH4 and CO2) and carbonate rocks has a significant impact on carbon transfer among different geochemical reservoirs. Moreover, CH4 and CO2 gases usually associate with oil and natural gas reserves, and their adsorption onto sedimentary rocks may influence the exploitation of fossil fuels. By employing the molecular dynamics (MD) and density functional theory (DFT) methods, the adsorptions of CH4 and CO2 onto three different CaCO3 polymorphs (i.e., calcite(10.4), aragonite(011)Ca, and vaterite(010)CO3) are compared in the present work. The calculated adsorption energies (E ad) are always negative for the three substrates, which indicates that their adsorptions are exothermic processes and spontaneous in thermodynamics. The E ad of CO2 is muc

SUBMITTER: Zhang M 

PROVIDER: S-EPMC7254519 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature