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.