The Interaction of the 2D MoP<sub>2</sub> and NbP<sub>2</sub> Surfaces with Carbon Dioxide and Carbon Monoxide and Changes in Their Optical Properties

The Interaction of the 2D MoP<sub>2</sub> and NbP<sub>2</sub> 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 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 bot...

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Bibliographic Details
Main Authors: Osiris Salas, Eric Garcés, Luis Fernando Magana
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:Crystals
Subjects:
CO<sub>2</sub> adsorption
CO adsorption
first-principles molecular dynamics
DFT calculations
2D materials
Online Access:https://www.mdpi.com/2073-4352/12/1/45

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