2015
DOI: 10.1039/c5tc02071a
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CO catalytic oxidation on Al-doped graphene-like ZnO monolayer sheets: a first-principles study

Abstract: Three mechanisms for CO catalytic oxidation on Al-doped g-ZnO monolayer sheets were comparably studied, among which the Eley–Rideal mechanism is both energetically and dynamically more favorable.

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Cited by 61 publications
(34 citation statements)
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References 75 publications
(115 reference statements)
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“…This process initiates the oxidation of the carbonyl center first, followed by complete oxidation and recycling of the catalytically active center. The hypothesis for the mechanism presented here is reasonable and in line with reports on catalytic effects for CO oxidation, but extensive catalytic investigations are necessary in the future to substantiate it.…”
Section: Resultssupporting
confidence: 87%
See 1 more Smart Citation
“…This process initiates the oxidation of the carbonyl center first, followed by complete oxidation and recycling of the catalytically active center. The hypothesis for the mechanism presented here is reasonable and in line with reports on catalytic effects for CO oxidation, but extensive catalytic investigations are necessary in the future to substantiate it.…”
Section: Resultssupporting
confidence: 87%
“…For instance in ref . it has been shown that the catalytic CO oxidation benefits from doping of the metal oxide support, and one has assumed the dopant near the semiconductor surfaces can act as a catalytic center leading to a carbonyl C activation . The reaction of CO with surface‐bound oxygen resulting in CO 2 also takes place, when carbon monoxide is detected using a gas sensor.…”
Section: Introductionmentioning
confidence: 99%
“…Ma et al [36] found that Al-doped g-ZnO mono-layers (in which Al atoms substitute host Zn atoms) show good catalytic activity for CO oxidation via the Eley-Rideal mechanism with a two-step route. In this mechanism, the first CO molecule directly interacts with the pre-adsorbed O 2 molecule, forming a carbonate-like CO 3 complex as an intermediate state.…”
Section: Catalytic Activity G-znomentioning
confidence: 99%
“…Ma et al [137] found that Al-doped graphene-like Zinc Oxide (g-ZnO) mono-layers in which Al atoms substitute host Zn atoms show good catalytic activity for CO oxidation via the Eley-Rideal mechanism with a two-step route. In this mechanism, the first CO molecule directly interacts with the pre-adsorbed O 2 molecule, forming a carbonate-like CO 3 complex as an intermediate state.…”
Section: Catalytic Activitymentioning
confidence: 99%