Rh-doped MoSe₂ 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 MoSe₂ monolayer, and the interaction of the Rh-doped MoSe₂ (Rh-MoSe₂) monolayer with four toxic gases (CO, NO, NO₂ and SO₂) to exploit the potential application of the Rh-MoS₂ monolayer as a gas sensor or adsorbent.

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