Adsorption of diatomic greenhouse gases and compounds using molybdenum disulphide monolayers: First principles studies

Currently, the amount of greenhouse gases has increased dramatically due to human activities. Its negative impacts could be mitigated by the research of novel materials. Restrictions of size, in one or more dimensions, changes some properties of materials such as bidimensional materials (2D). The adsorption of pollutant gases on graphene has shown stability issues. However, some studies suggest that the adsorption on molybdenum disulfide monolayer is stable, although its surface is chemically inert and needs to be activated. Molybdenum disulfide monolayer can be chemically activated by point defects, for example, small clusters of coinage metals (Au, Ag or Cu). Dispersion-corrected density functional theory will allow analyzing some properties of group 11 small clusters embedded into MoS2 monolayers and their interaction with greenhouse gases and common atmospheric components. The chemical bonding was analyzed in terms of projected density of states and Bader charges. Simulation results will contribute to the production of theoretical data needed for a better understanding of physical-chemical properties and hence the development of greenhouse gas mitigation systems. Findings will be communicated to contribute to the research of novel methods for the reduction of greenhouse gas levels by using this modified bi dimensional material.