Graphene-based catalysts are important in various applications ranging from hydrogen production to fuel cells and gas conversion reactions, due to their high surface area, low density, great mechanical properties, and rich ...

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 ...

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 ...

Hydrogen is one of the clean energy sources that can be used instead of fossil fuel sources to reduce greenhouse emissions. However, hydrogen supply intermittency significantly reduces the deployment and reliability of ...

Hydrogen is one of the clean energy sources that can be used instead of fossil fuel sources to reduce greenhouse emissions. However, hydrogen supply intermittency significantly reduces the deployment and reliability of ...

The development of powerful computers and molecular simulation has allowed researchers to use them to get useful information about electronic properties related to chemical and physical interactions at the molecular level. ...

For many years, the oil and gas industry has strived to develop environmentally friendly organophosphorus-based scale inhibitors. The natural polymer chitosan has recently gained significant importance for various upstream ...

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 ...

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 ...

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 ...