Adsorption Equilibrium and Mechanism and of Water Molecule on the Surfaces of Molybdenite (MoS2) Based on Kinetic Monte-Carlo Method.

ABSTRACT: The oxidation/weathering of molybdenite (MoS₂) is too slow to be monitored, even under pure oxygen and high temperatures, while it proceeds rapidly through humid air. The adsorption of water molecules on molybdenite is necessary for the wet oxidation/weathering of molybdenite. Therefore, we employ kinetic Monte Carlo modeling to clarify the adsorption isotherm, site preferences and kinetics of water on different surfaces of molybdenite. Our results indicate that (1) the adsorption capacity and adsorption rate coefficient of H₂O on the (110) surface are significantly larger than those on the (001) surface at a temperature of 0~100 °C and a relative humidity of 0~100%, suggesting that the (110) surface is the predominant surface controlling the reactivity and solubility

SUBMITTER: Wang R 

PROVIDER: S-EPMC9785587 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature