Abstract
This research is devoted to the investigation of the toxic CO gas adsorption mechanism on the tin dioxide (SnO2) semiconductor. We used density functional theory (DFT) to describe adsorption processes, and we found out that the Mars-van Krevelen (MvK) adsorption mechanism is not responsible for adsorption on (101) and (001) surface orientations of SnO2, unlike (110) and (100), where CO2 molecule forms and desorbs from the surfaces. After adsorption on (101) and (001) surface orientations, CO molecule bound to the surfaces and transfer electrons to it. The charge transfer was calculated using Bader charge analysis, which showed the amount of charge transferred to the (101) and (001) surfaces is larger than to the (110) and (100) surfaces. In the case of (001) surface orientation, we considered half and full surface coverage. It was shown that during full surface coverage only one molecule can be adsorbed and transfer 2e charge. Electronic density of states (eDoS) calculation was done to explain the increase of surface conductance.
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