The Interaction of the 2D MoP2 and NbP2 Surfaces with Carbon Dioxide and Carbon Monoxide and Changes in Their Optical Properties

Using first-principles molecular dynamics (FPMD) simulations at atmospheric pressure and 300 K, we investigated the adsorption of the molecules CO and CO2 on each of the surfaces of the 2D materials MoP2 and NbP2. We found that both surfaces adsorbed the carbon monoxide molecule but not the carbon dioxide. The adsorption energy on the MoP2 surface was 0.9398 eV, and on the NbP2 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.

Automated summary

Using first-principles molecular dynamics simulations, the adsorption of CO and CO2 molecules on the surfaces of MoP2 and NbP2 2D materials was investigated. It was found that both surfaces can adsorb CO molecules but not CO2. The adsorption energies on MoP2 and NbP2 surfaces were 0.9398 eV and 0.9017 eV, respectively. Additionally, significant changes in the optical properties of the materials were observed after CO adsorption in the ultraviolet region.