A DFT study on the mechanism of HCl and CO2 capture by CaO
Reaction Chemistry & Engineering（2022）
摘要
HCl exhibits a preferred interaction with the O atom of CaO (100) surface, with the adsorption energy of −1.85 eV. HCl and CO2 are in competition with one another at the O site. The presence of HCl inhibits CO2 adsorption and promotes CO2 desorption.
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