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Theoretical investigation of the oxygen bond dissociation energies in graphene oxide
(
Institute of Electrical and Electronics Engineers Inc.
, 2016 , Conference Paper)
The theoretical vibrational spectrum, oxygen bond dissociation energies (BDE), atomic charges and hydrogen bonding has been investigated using wB97XD/6-31g(d) method of calculation. The order of BDE for C-O comes in the ...
Effect of strain on gas adsorption in tight gas carbonates: A DFT study
(
Elsevier B.V.
, 2021 , Article)
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 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 ...
Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study
(
Elsevier B.V.
, 2021 , Article)
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 ...
Application of DFT in iron sulfide scale removal from oil and gas wells
(
European Association of Geoscientists and Engineers, EAGE
, 2019 , Conference Paper)
Scale formation including those formed by iron sulfides have been a major hassle in the upstream sector of the oil and gas industry for many decades. Iron Sulfide scales including pyrite (FeS2) and troilite (FeS) often ...
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 ...
A theoretical study of gas adsorption on calcite for CO2 enhanced natural gas recovery
(
Elsevier B.V.
, 2020 , Article)
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 ...
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 ...