Substitutional Coinage Metals as Promising Defects for Adsorption and Detection of Gases on MoS<sub>2</sub> Monolayers: A Computational Approach

Substitutional Coinage Metals as Promising Defects for Adsorption and Detection of Gases on MoS<sub>2</sub> Monolayers: A Computational Approach

Defective molybdenum disulfide (MoS<sub>2</sub>) monolayers (MLs) modified with coinage metal atoms (Cu, Ag and Au) embedded in sulfur vacancies are studied at a dispersion-corrected density functional level. Atmospheric constituents (H<sub>2</sub>, O<sub>2</sub>...

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Bibliographic Details
Main Authors: Josue Gutierrez-Rodriguez, Miguel Castro, Jose Manuel Nieto-Jalil, Dora Iliana Medina, Saul Montes de Oca, José Andrés García-González, Eduardo Rangel-Cortes, Alan Miralrio
Format: Article
Language:English
Published: MDPI AG 2023-06-01
Series:International Journal of Molecular Sciences
Subjects:
molybdenum disulfide monolayer
molecular adsorption
half-metallic behavior
greenhouse gases
chemiresistive sensors
magnetic sensors
Online Access:https://www.mdpi.com/1422-0067/24/12/10284

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https://www.mdpi.com/1422-0067/24/12/10284

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