Artículo
Oxidative etching of S-vacancy defective MoS2monolayer upon reaction with O2
Fecha de publicación:
05/2021
Editorial:
Royal Society of Chemistry
Revista:
Physical Chemistry Chemical Physics
ISSN:
1463-9076
e-ISSN:
1463-9084
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The reactions of O2 with S vacancy sites within a MoS2 monolayer were investigated using density functional theory calculations. We considered the following defects: single S vacancy, double S vacancy, two adjacent S vacancies and two S vacancies separated by a sulphur atom. We found that the surface distribution of S vacancy sites plays a key role in determining the surface reactivity towards O2. We observed the desorption of SO2 only for the last vacancy distribution. For the other cases, the surface becomes passivated with very stable structures having O atoms on the original vacancy sites and in some cases an SO group in an adjacent position. The ab initio molecular dynamics simulations showed that the impingement of the O2 molecule on an S vacancy site produces a stable chemisorbed O2 molecule with an upright configuration. The surface reactions initiate after the O2 molecule switches to the lying-down configuration which favours the breakage of the O-O bond and the concurrent formation of S-O bonds. In the most reactive vacancy site configuration, the dissociation of the first O2 molecule produces an SO intermediate which finally leads to desorption of SO2 after oxygen abstraction from the other adjacent O2 molecule. The formation of a MoO3 moiety within the monolayer was also observed in the molecular dynamic simulations at higher oxidation levels.
Palabras clave:
Layered semiconductors
,
molecular dynamics
,
DFT
,
Molybdenum oxide
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Farigliano, Lucas Martín; Paredes Olivera, Patricia; Patrito, Eduardo Martin; Oxidative etching of S-vacancy defective MoS2monolayer upon reaction with O2; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 23; 17; 5-2021; 10225-10235
Compartir
Altmétricas