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

The adsorption of CO, NO, and O(2) molecules onto Cu, Ag, and Au atoms placed in the S vacancies of a WS(2) monolayer was elucidated within dispersion-corrected density functional theory. The binding energies computed for embedded defects into S vacancies were 2.99 (Au(S)), 2.44 (Ag(S)), 3.32 eV (Cu...

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Detalles Bibliográficos
Autores principales:	Rangel-Cortes, Eduardo, Garcia-Islas, José Pablo, Gutierrez-Rodriguez, Josue, Montes de Oca, Saul, Garcia-Gonzalez, José Andres, Nieto-Jalil, José Manuel, Miralrio, Alan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10606136/ https://www.ncbi.nlm.nih.gov/pubmed/37894757 http://dx.doi.org/10.3390/ijms242015079

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