Theoretical study of the geometries and decomposition energies of CO2 on Al12X: Doping effect of Al12X

The adsorption and dissociation of CO2 molecule on neutral X-centered icosahedronal Al12X clusters (X = Al, Be, Zn, Fe, Ni, Cu, B, C, Si, P) were investigated by the DFT methods of functional PW91 and PWC. Adsorption energies, binding energies and barriers between the physic- and chemi-sorption states for CO2 were determined. The adsorption and dissociation of CO2 on the Al13X cluster can be tuned by controllable X doping.