Beschreibung:
In this paper, based on density functional theory, the most stable modified Ag, Au, and Co atoms are used to modify SnS2, the adsorption mechanism, and gas sensitivity of NH3, Cl2, and C2H2 gas are analyzed. The optimal mechanism, adsorption energy, the total state density, fractional wave state density, and frontier molecular orbital theory are used to analyze the results. The results show that all the adsorption of gas molecules is exothermic and spontaneous. NH3, Cl2, and C2H2 gas are chemically adsorbed in the same method. From the moderate adsorption distance, the considerable adsorption energy, the charge transfer, and the forward molecular orbital theory, the Ag-SnS2 is suitable for the gas sensor of the Cl2. Au-SnS2 is ideal for the gas sensor of NH3. Co-SnS2 is ideal for the gas sensor of C2H2