화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.108, No.43, 16798-16805, 2004
Adsorption of CO2 on model surfaces of cesium oxides determined from first principles
Gradient-corrected periodic density functional theory was used to examine the bulk and low index surfaces of several cesium oxides (Cs2O, Cs2O2, and CsO2). The adsorption of CO2 on those surfaces was explored. The cesium-terminated {001} surface of Cs2O had a weak affinity for CO2 with an adsorption strength of only -4.1 kJ mol(-1). In contrast, the Cs2O {010} Surface exposing both Cs and O atoms adsorbed CO2 with a strength of -284 kJ mol(-1). The adsorption of CO2 in the bridged configuration on the {001} and the {100} surfaces of Cs2O2 exhibited adsorption strengths of -101 and -186 kJ mol(-1), respectively. The oxygen-rich CsO2 surface failed to adsorb CO2. Results from a Mulliken charge analysis are consistent with the traditional ranking of basicity: Cs2O > Cs2O2 > CsO2.