: Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is f...

Unmineable coal is an important resource because of its potential to produce coalbed methane (CBM). CBM has grown to supply approximately 10% of US natural gas production and is becoming important worldwide as an energy source [1]. Furthermore, when CO2 is injected, it has the potential to enhance the amount of methane produced (ECBM) and to geologically sequestrate CO2 as an adsorbed phase. Th...

Nanopores are extremely developed and randomly distributed in shale gas reservoirs. Due to the rarefied conditions in shale strata, multiple gas transport mechanisms coexist and need further understanding. The commonly used slip models are mostly based on Maxwell slip boundary condition, which assumes elastic collisions between gas molecules and solid surfaces. However, gas molecules do not reb...

A precise experimental method for studying binary vapor-liquid equilibrium is to measure total pressure (P) as a function of the mole fraction in the liquid phase (2). The mole fraction in the vapor (y) is calculated from imthermal P-x experimental data using the Gibbs-Duhem equation. A similar procedure for adsorption is to measure total mass (m) of gas adsorbed as a function of the mole fract...

We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO(3) (001) surface which serves as a model material for a cathode of solid oxide fuel cells. The dissociative adsorption of O(2) molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. The s...

use of zinc and iron oxide are common in the desulfurization process from natural gas. in thisresearch, after determinations of the size and specifications through tem and xrd for each of the metaloxides, two different size ratios were used, 0.66 for zinc oxide and 0.142 for iron oxide. further, absorption of sulfur compounds in gas (hydrogen sulfide (h2s), carbonyl sulfide (cos), methyl mercap...