A combined experimental-computational study on the CO2 absorption on 1-butyl-3-methylimidazolium hexafluophosphate, 1-ethyl-3-methylimidazolium bis[trifluoromethylsulfonyl]imide, and 1-butyl-3-methylimidazolium ...

Photocatalytic conversion of CO2 to either a renewable fuel or valuable chemicals, using solar energy has attracted more and more attention, due to the great potential to provide an alternative clean fuel and solve the ...

Copper-based silica is a promising catalyst for several reaction pathways for CO2 conversion to hydrocarbons. The activity of this catalyst in terms of conversion and product selectivity is affected by CO2 adsorption, ...

Density functional theory is used to study the adsorption of natural gas components in calcite (10.4) cylindrical nanopores with 1–4 nm diameters. The change of adsorption energy with the diameter of the nanopores is studied ...

In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ...

Carbon dioxide enhanced gas recovery (EGR) is a promising technique to sequester CO2 and boost natural gas recovery from conventional depleted and unconventional tight gas reservoirs. Clay minerals are usually present in ...

The geometrical properties of the reservoir rocks are usually affected by natural thermodynamics or environmental changes. These factors may modify the distribution and the amount of gas in place in the reservoir. To address ...

The adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on the “dense” (0 0 1) surface of α-quartz has been investigated by means of Density Functional Theory (DFT) for the molecular characterization of Enhanced Gas ...

Recently, CO2 sequestration in different shale formations has become an attractive option owing to the abundance of shale basins. However, these formations have different maturity levels and contain a variety of minerals ...

The adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on calcite (104) has been studied by means of Density Functional Theory for molecular characterization of Enhanced Gas Recovery (EGR) CO2 injection. Results show ...