| Summary: | Using first-principles molecular dynamics (FPMD) simulations at atmospheric pressure and 300 K, we investigated the adsorption of the molecules CO and CO<sub>2</sub> on each of the surfaces of the 2D materials MoP<sub>2</sub> and NbP<sub>2</sub>. We found that both surfaces adsorbed the carbon monoxide molecule but not the carbon dioxide. The adsorption energy on the MoP<sub>2</sub> surface was −0.9398 eV, and on the NbP<sub>2</sub> surface, −0.9017 eV. Furthermore, we obtained substantial changes in the optical properties of each 2D material after the CO adsorption. For the two materials, the optical absorption shows significant changes in the ultraviolet region. Furthermore, the two surfaces present essential changes in the ultraviolet range in the case of reflectivity.
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