(521f) Quantum Chemistry Study on Adsorption of Gases from Biomass Pyrolysis on CaO Surface
Biomass pyrolysis/gasification with in-situ CO2 absorption is a promising technology to produce the rich-hydrogen fuel gas, which can be used for wide range of applications as well as the operation of fuel cell, the generation of synthetic natural gas and hydrogen, or the heat supply through combustion. It is necessary to investigate the effects of the reaction atmosphere on CaO carbonation performance due to its role to enhance H2 production reactions. The adsorption of CO, O2, H2O( g) , CO2 , CH4 and H2 on CaO surface were studied by quantum chemistry method in this paper. The corresponding microscopic parameters, such as adsorption energies, adsorption distances, adsorption bond orders and changes of net charge of gases on CaO surface were calculated with the soft of material studio. The curves of binding energies between gases and CaO surface were fitted well using the mathematic function. It was indicated that the adsorption of CO2 on CaO surface was the stronger than those of H2O, CO, O2, CH4 and H2.