Search
Now showing items 1-5 of 5
The effect of vacancy defects on the adsorption of methane on calcite 104 surface
(
Elsevier Editora Ltda
, 2021 , Article)
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 ...
Improving the efficiency of dye sensitized solar cells by TiO2-graphene nanocomposite photoanode
(
Elsevier B.V.
, 2015 , Article)
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 ...
Theoretical studies of methane adsorption on Silica-Kaolinite interface for shale reservoir application
(
Elsevier B.V.
, 2021 , Article)
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 ...
Large CO2 uptake on a monolayer of CaO
(
Royal Society of Chemistry
, 2017 , Article)
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 ...
Effect of surface morphology on methane interaction with calcite: a DFT study
(
Royal Society of Chemistry
, 2020 , Article)
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 ...