Adsorption of CO 2 on model surfaces of cesium oxides determined from first principles

Jianren Tai, Qingfeng Ge, Robert J. Davis, Matthew Neurock

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Gradient-corrected periodic density functional theory was used to examine the bulk and low index surfaces of several cesium oxides (Cs 2O, Cs 2O 2, and CsO 2). The adsorption of CO 2 on those surfaces was explored. The cesium-terminated {001} surface of Cs 2O had a weak affinity for CO 2 with an adsorption strength of only -4.1 kJ mol -1. In contrast, the Cs 2O {010} surface exposing both Cs and O atoms adsorbed CO 2 with a strength of -284 kJ mol -1. The adsorption of CO 2 in the bridged configuration on the {001} and the {100} surfaces of Cs 2O 2 exhibited adsorption strengths of -101 and -186 kJ mol -1, respectively. The oxygen-rich CsO 2 surface failed to adsorb CO 2. Results from a Mulliken charge analysis are consistent with the traditional ranking of basicity: Cs 2O > Cs 2O 2 > CsO 2.

Original languageEnglish (US)
Pages (from-to)16798-16805
Number of pages8
JournalJournal of Physical Chemistry B
Issue number43
StatePublished - Oct 28 2004


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