Rh-doped MoSe 2 as a toxic gas scavenger: a first-principles study.

Using first-principles theory, we investigated the most stable configuration for the Rh dopant on a MoSe 2 monolayer, and the interaction of the Rh-doped MoSe 2 (Rh-MoSe 2 ) monolayer with four toxic gases (CO, NO, NO 2 and SO 2 ) to exploit the potential application of the Rh-MoS 2 monolayer as a gas sensor or adsorbent. Based on adsorption behavior comparison with other 2D adsorbents and desorption behavior analysis, we assume that the Rh-MoSe 2 monolayer is a desirable adsorbent for CO, NO and NO 2 storage or removal given the larger adsorption energy ( E ad ) of -2.00, -2.56 and -1.88 eV, respectively, compared with other materials. In the meanwhile, the Rh-MoSe 2 monolayer is a good sensing material for SO 2 detection according to its desirable adsorption and desorption behaviors towards the target molecule. Our theoretical calculation would provide a first insight into the TM-doping effect on the structural and electronic properties of the MoSe 2 monolayer, and shed light on the application of Rh-MoSe 2 for the sensing or disposal of common toxic gases.