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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MDPI AG
2021-12-01
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| Online Access: | https://www.mdpi.com/2073-4352/12/1/45 |
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| author | Osiris Salas Eric Garcés Luis Fernando Magana |
| author_facet | Osiris Salas Eric Garcés Luis Fernando Magana |
| author_sort | Osiris Salas |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T01:41:54Z |
| format | Article |
| id | doaj.art-fdb0aaaf1b1c48829279b7bf3fdf92c1 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T01:41:54Z |
| publishDate | 2021-12-01 |
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| record_format | Article |
| series | Crystals |
| spelling | doaj.art-fdb0aaaf1b1c48829279b7bf3fdf92c12023-11-23T13:24:16ZengMDPI AGCrystals2073-43522021-12-011214510.3390/cryst12010045The 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 PropertiesOsiris Salas0Eric Garcés1Luis Fernando Magana2Instituto Politécnico Nacional, Escuela Superior de Ingeniería Mecánica y Eléctrica, Avenida Instituto Politécnico Nacional S/N, Mexico City 07340, MexicoTecnológico Nacional de México, Tecnológico de Estudios Superiores de Ixtapaluca, Km. 7 carretera Ixtapaluca-Coatepec, San Juan Coatepec, Ixtapaluca 56580, Estado de México, MexicoInstituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Mexico City 04510, MexicoUsing 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.https://www.mdpi.com/2073-4352/12/1/45CO<sub>2</sub> adsorptionCO adsorptionfirst-principles molecular dynamicsDFT calculations2D materials |
| spellingShingle | Osiris Salas Eric Garcés Luis Fernando Magana 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 Crystals CO<sub>2</sub> adsorption CO adsorption first-principles molecular dynamics DFT calculations 2D materials |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | CO<sub>2</sub> adsorption CO adsorption first-principles molecular dynamics DFT calculations 2D materials |
| url | https://www.mdpi.com/2073-4352/12/1/45 |
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