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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 ...
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 ...