Gas Sensing and Half-Metallic Materials Design Using Metal Embedded into S Vacancies in WS<sub>2</sub> Monolayers: Adsorption of NO, CO, and O<sub>2</sub> Molecules

Gas Sensing and Half-Metallic Materials Design Using Metal Embedded into S Vacancies in WS<sub>2</sub> Monolayers: Adsorption of NO, CO, and O<sub>2</sub> Molecules

The adsorption of CO, NO, and O<sub>2</sub> molecules onto Cu, Ag, and Au atoms placed in the S vacancies of a WS<sub>2</sub> monolayer was elucidated within dispersion-corrected density functional theory. The binding energies computed for embedded defects into S vacancies we...

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Bibliographic Details
Main Authors: Eduardo Rangel-Cortes, José Pablo Garcia-Islas, Josue Gutierrez-Rodriguez, Saul Montes de Oca, José Andres Garcia-Gonzalez, José Manuel Nieto-Jalil, Alan Miralrio
Format: Article
Language:English
Published: MDPI AG 2023-10-01
Series:International Journal of Molecular Sciences
Subjects:
half metallic behavior
tungsten disulfide
gas sensor
molecular adsorption
atmospheric pollutants
Online Access:https://www.mdpi.com/1422-0067/24/20/15079

Internet

https://www.mdpi.com/1422-0067/24/20/15079

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