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Using density functional theory, the adsorption behavior of three toxic gases Cl2, NO and SO2 on Cr3 cluster doped GaSe monolayer was studied in this paper. In order to discuss the adsorption characteristics, the adsorption models were established, the adsorption parameters were calculated and the electronic properties were analyzed. Through the results it is found that Cr3 cluster doping greatly improved the adsorption capacity of GaSe monolayer to three toxic gases. Compared with intrinsic GaSe monolayer, the adsorption energy of Cr3 doped GaSe monolayer for Cl2, NO and SO2 increased from −0.842 eV to −6.671 eV, −0.568 eV to −3.546 eV and −0.686 eV to −3.608 eV, respectively. As can be seen, all three kinds of adsorption on Cr3-GaSe monolayer are chemisorption. After gas adsorption, the conductivity of the three systems decreased in different degrees making Cr3-GaSe as a resistive gas sensor possible. In addition, the recovery time of the three gases on the Cr3-GaSe monolayer is extremely long, which indicates that it is difficult for the gases to desorb from the adsorption material surface, and this material has a positive effect on the removal of toxic gases. Therefore, Cr3-GaSe monolayer, as the substrate material of disposable resistive sensors and scavengers, has huge potential in the area of toxic gases detection and removal.
Hou et al. (Fri,) studied this question.