Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation

In this work, we have performed density functional theory calculations to examine the adsorption behaviors of some gas molecules (NO, N2O and NO2) on the carbon nitride (C3N) nanosheets adsorbed with transition metals (Au, Ag, Pd and Pt). Based on our calculated results, among the considered noble metals, the highest adsorption energy belongs to the adsorption of Pt atom on the C3N nanosheet, indicating the strong interaction between C3N and Pt adatom. The band structure diagrams show that Pt and Pd-adsorbed C3N nanosheets represent semi-conductor property, while Au and Ag-adsorbed systems exhibit metallic character. The possible adsorption positions of NO, N2O and NO2 gas molecules on Pt-C3N nanosheets were also described. Besides, the considered gas molecules are chemisorbed on the Pt site of Pt-C3N nanosheets. The results obtained in this work suggest the Pt-functionalized C3N nanosheet as a favorable material for gas sensing in the environment.

Automated summary

This study examined the adsorption behaviors of gas molecules on transition metals adsorbed carbon nitride nanosheets using density functional theory calculations. The results suggest that Pt-functionalized C3N nanosheets are favorable materials for gas sensing in the environment.