First-Principles Calculation of Adsorption of Shale Gas on CaCO₃ (100) Surfaces

Abstract

J Appl Biomater Funct Mater 2017; 15 (Suppl 1): S45-S51ORIGINAL RESEARCH ARTICLE micron to nanometer, and macroscopic breakthroughs have become increasingly dependent on microscopic studies. Therefore, it becomes particularly important to improve our microscopic understanding by using new theories and methods (3). Moreover, the study of shale gas molecule adsorption on shale substrate surfaces helps to understand the occurrence of shale gas, to assess the gas adsorption capacity quantitatively, to explore the correlation of adsorption properties and mineral composition and to evaluate the quantity of shale gas as a natural resource.Shale gas is generally dry and mainly consists of CH 4 , C 2 H 6 , CO 2 , N 2 and other components, with the content of CH 4 up to more than 95% (4, 5). The adsorption of shale gas and shale has been investigated through a large number of experimental and theoretical studies (6-12). Most of the theoretical studies show that shale gas is mainly absorbed on the surface of the kerogen and clay minerals, and is almost not adsorbed at all on the surface of calcium carbonate (13-16). Ji et al (5) studied methane adsorption on clay minerals of different sources and origins by isothermal adsorption experiment. The results showed that different types of clay minerals had evidently different gas adsorption capacities. However, there is no direct evidence of very weak gas adsorption on the surface of calcium carbonate.

Single-atom Fe with Fe1N3 structure showing superior performances for both hydrogenation and transfer hydrogenation of nitrobenzene

“…In order to understand the excellent catalytic performance of Fe 1 /N-C in the hydrogenation of nitrobenzene to aniline, the reaction energies on Fe 1 /N-C and Fe (100), which is the commonly active surface for the Fe-based catalyst [49][50][51], were explored by DFT calculations. In addition, Fe (100) facet was selected for our calculations because the Fe (100) facet is often used as the representative facet of Fe nanoparticles to discuss calculation-related issues qualitatively [52][53][54]. At the same time, the formation energies of the Fe (100), (111), and (211) planes were calculated (Fig.…”

Atomistic simulations of nucleation and growth of CaCO3 with the influence of inhibitors: A review

“…According to the results of the atomistic simulation, the surface energy of ($$10\overline{1}4$$) is at least 0.3 J/m 2 lower than any of the other surfaces [230] . However, the calcite ($$10\overline{1}0$$), ($$1\overline{1}00$$), and ($$11\overline{2}0$$) surfaces are also included in some studies, [231–233] as they are regarded as the main growth surfaces of calcite, which attract Ca 2+ and $${\mathrm{C}\mathrm{O}}_{3}^{2-}$$ ions more strongly and form ($$10\overline{1}4$$) in the end.…”

Ab Initio Molecular Dynamics Investigation of CH4/CO2 Adsorption on Calcite: Improving the Enhanced Gas Recovery Process

“…29 Most of these studies are not representative of the reservoir conditions though, 27 because they are based on powder samples. Theoretical studies have also been carried out, 30 but greatly limited to only one adsorption site 31 or a very simple model of the surface 32 hindering the insights retrieved on the mechanisms. In order to address this issue, a complete study of all the different adsorption sites of CO 2 and CH 4 (among other gases) on the (104) surface, the most representative surface of carbonate rocks, 33 was carried out by this same group.…”