(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.