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

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

doi:10.1021/jp048933v

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

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

Chemical Engineering and Materials Science

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Abstract

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 language	English (US)
Pages (from-to)	16798-16805
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	108
Issue number	43
DOIs	https://doi.org/10.1021/jp048933v
State	Published - Oct 28 2004

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title = "Adsorption of CO 2 on model surfaces of cesium oxides determined from first principles",

abstract = "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.",

author = "Jianren Tai and Qingfeng Ge and Davis, {Robert J.} and Matthew Neurock",

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T1 - Adsorption of CO 2 on model surfaces of cesium oxides determined from first principles

AU - Tai, Jianren

AU - Ge, Qingfeng

AU - Davis, Robert J.

AU - Neurock, Matthew

PY - 2004/10/28

Y1 - 2004/10/28

N2 - 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.

AB - 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.

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ER -

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

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