A DFT+U study of the catalytic degradation of 1,2-dichloroethane over CeO2
2018 ◽
Vol 20
(8)
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pp. 5856-5864
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Keyword(s):
The catalytic degradation of 1,2-dichloroethane (DCE) at CeO2(111) have been investigated by periodic density functional theory calculations corrected by on-site Coulomb interactions, and the surface oxygen vacancies were found to be important by providing the adsorption sites as well as charge transfer to favor the C–Cl bond breaking.
2006 ◽
Vol 05
(01)
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pp. 13-21
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2016 ◽
Vol 114
(24)
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pp. 3546-3555
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2012 ◽
Vol 463-464
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pp. 484-488
2017 ◽
Vol 42
(1)
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pp. 177-192
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2015 ◽
Vol 17
(38)
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pp. 25403-25410
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