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Persistent URL http://purl.org/net/epubs/work/63761
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Record Id 63761
Title Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons
Abstract The unique mechanism of activation of carbon dioxide over zinc oxide is unravelled using advanced quantum mechanical methods. The key process is the CO2 chemisorption catalysed by a highly localized electron carrier trapped at a vacant oxygen interstitial surface site. At the top of the reaction barrier CO2 pulls the electron from the vacancy and thus becomes active.
Organisation STFC , SCI-COMP , SCI-COMP-CC
Keywords Materials , Chemistry , carbon dioxide , heterogeneous catalysis , hybrid QM/MM , polar surfaces , zinc oxide
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article ChemPhysChem 13, no. 15 (2012): 3453-3456. 10.1002/cphc.201200517 2012