Density functional theory calculations are used to study the effect of vacancy defects (ionic Ca and charge neutral CO3) on the adsorption properties of CH4 molecule on different calcite surfaces. Both types of vacancy ...

Shale gas is mostly made up of methane and is currently being exploited in fulfilling the world's energy demands. Density Functional Theory (DFT) and Molecular Dynamics (MD) techniques are employed for understanding methane ...

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 ...

Nanocomposite photoanodes were prepared by addition of graphene (GR) micro-platelets to TiO2 nanoparticulate paste. TiO2/graphene based DSSCs were fabricated using Z907 photosensitizer. Transmission electron microscope was ...

Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong ...