The Adsorption Behavior of Gas Molecules on Mn/N- and Mn-Doped Graphene.

By using density functional theory (DFT), the adsorption behavior of gas molecules on defective graphene doped with manganese and nitrogen were investigated. The geometric structure, electronic structure, and magnetic properties of two substrates were calculated and the sensing mechanism was also analyzed. The results indicate that the MnSV-GP and MnN-GP have stronger structural stability, in which Mn atoms and their coordination atoms will become the adsorption point for five gas molecules (CHO, CO, NO, SO, and NH), respectively.

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study.

Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CHO, HS and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorption structural, electronic structures, magnetic properties and adsorption energies of the adsorption system have been completely analyzed. It is found that the adsorption activity of a single vacancy graphene-embedded Mn atom (MnSV-GN) is the largest in the three graphene supports.

The Adsorption Behavior of Gas Molecules on Co/N Co-Doped Graphene.

Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N co-doped graphene (Co/N-gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N-gra and gas molecules. The binding energy of Co is -5.

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS: A First-Principles Calculation.

Based on the first principles of density functional theory, the adsorption behavior of HCO on original monolayer MoS and Zn doped monolayer MoS was studied. The results show that the adsorption of HCO on the original monolayer MoS is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS, where the ZnMo small clusters made the surface have high selectivity.