| Popis: |
The adsorption mechanism of CO and CH4 on GeSe, modified with the most stable 1–4 Ag-atom clusters, is studied with the help of density functional theory. Adsorption distance, adsorption energy, total density of states (TDOS), projected density of states (PDOS), and molecular orbital theory were all used to analyze the results. CO was found to chemisorb exothermically on GeSe, independent of Ag cluster size, with Ag4-GeSe representing the optimum choice for CO gas sensors. CH4, in contrast, was found to chemisorb on Ag-GeSe and Ag2-GeSe and to physisorb on Ag3-GeSe and Ag4-GeSe. Here, Ag GeSe was found to be the optimum choice for CH4 gas sensors. Overall, our calculations suggest that GeSe modified by Ag clusters of different sizes could be used to advantage to detect CO and CH4 gas in ambient air. |
