Oxidation of Mo-Terminated Pit Edges in MoS2 Monolayer

We employed ab initio molecular dynamics simulations to investigate the oxidation of MoS2 triangular pits with oxidized zz-Mo edges. The purpose of this work is to characterize advanced stages of oxidation at high temperatures, which lead to the desorption of SO2<...

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Bibliographic Details
Main Author:	Lucas M. Farigliano (4238074) (author)
Other Authors:	Carlos M. Monzón-Somazzi (19677783) (author), Karen E. Navarro-Gamarra (19677786) (author), Patricia A. Paredes-Olivera (5842721) (author), Eduardo M. Patrito (1693111) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Medicine Cell Biology Physiology Evolutionary Biology Immunology Marine Biology Computational Biology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified Information Systems not elsewhere classified low energy barrier characterize advanced stages 2 </ sub 3 </ sub terminated pit edges mo edge atoms e </ − 3 pit edge initial stages mo atoms atoms diffuse triangular pits oxidized zz opens pathways molecule chemisorbs moieties along mo edges high temperatures first observed first consider finally desorb dissociative adsorption 71 ev 41 ev
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Oxidation of Mo-Terminated Pit Edges in MoS<sub>2</sub> Monolayer

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