Abstract
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.
Highlights
Layered compounds, i.e., materials that show strong bonding in a plane and weak interaction between layers, are excellent candidates to produce 2D materials
Given that there are no experimental reports of the 2D NbP2, we validated the pseudopotential for Nb, calculating the Nb-S bond length for NbS2; we obtained 2.4473 Å that agrees well with the experimental value of 2.4732 Å [22]
We performed first-principles molecular dynamics (FPMD) simulations at atmospheric pressure and 300 K to study the interaction of the carbon monoxide and carbon dioxide molecules with each surface of the 2D materials MoP2 and NbP2
Summary
I.e., materials that show strong bonding in a plane and weak interaction between layers, are excellent candidates to produce 2D materials. Among the known properties of 2D MoP2, it is frequently used in electrocatalytic hydrogen evolution [6]. It is a super-hard material used as an abrasive and possible catalyst in crude oil hydroprocessing [7]. We reported in previous work the energy band structure and optical properties of pristine 2D MoP2 and 2D NbP2 [10]. The combustion of fossil fuels, fermentation, and the respiration of animals produce this pollutant We considered the incidence of the electromagnetic wave perpendicular to the surface In this manner, we obtained the reflectivity Rii and absorption Aii as follows: Rii(ω). Notice that n and k are the refractive index and extinction coefficient, respectively
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