2020
DOI: 10.1039/c9nj06338b
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Effect of surface defects on the interaction of the oxygen molecule with the ZnO(101̄0) surface

Abstract: Strong O2–ZnO(101̄0) interactions can only occur when the ZnO(101̄0) surface has either an O vacancy or a Zn–O dimer vacancy.

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Cited by 17 publications
(20 citation statements)
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“…Realizing that the introduction of defects into a semiconductor may significantly tailor the surface physicochemical properties, here, HCHO can be considered as an effective reductant to react with ZnO. The created variety of surface and subsurface defects in ZnO may play decisive roles in heterogeneous catalytic reactions. Of course, the proposed reaction mechanism cannot be fully confirmed at the current moment since necessary analyses of the reaction products are lacking. Additionally, the formation of Zn or O vacancies may be realized by finely tuning the reaction temperature of HCHO.…”
Section: Resultsmentioning
confidence: 99%
“…Realizing that the introduction of defects into a semiconductor may significantly tailor the surface physicochemical properties, here, HCHO can be considered as an effective reductant to react with ZnO. The created variety of surface and subsurface defects in ZnO may play decisive roles in heterogeneous catalytic reactions. Of course, the proposed reaction mechanism cannot be fully confirmed at the current moment since necessary analyses of the reaction products are lacking. Additionally, the formation of Zn or O vacancies may be realized by finely tuning the reaction temperature of HCHO.…”
Section: Resultsmentioning
confidence: 99%
“…The higher probability of the dissociative adsorption of oxygen molecules on the c (+) plane surface than other low‐index planes has been indicated by several studies 12,13,17,31 . It has been attributed to the larger quantities of oxygen vacancies on the surface.…”
Section: Resultsmentioning
confidence: 93%
“…This cluster size was selected as it is small enough to accommodate the coadsorption of SO 2 molecule and O adatom. The presence of an O adatom is required to model the sensing mechanism of a chemiresistive gas sensor. , The CNT is modeled by using an armchair (8,8) CNT with a diameter of 10.860 Å and a length of 14.677 Å. This particular size of CNT is selected because it is large enough to accommodate the Zn 6 O 6 nanocluster.…”
Section: Methodsmentioning
confidence: 99%