A DFT study on the mechanism of HCl and CO<sub>2</sub> capture by CaO
Xiaotong Ma, Xingkang Huang, Tai Feng, Mingfei Mu, Xiude Hu
Abstract
HCl exhibits a preferred interaction with the O atom of CaO (100) surface, with the adsorption energy of −1.85 eV. HCl and CO 2 are in competition with one another at the O site. The presence of HCl inhibits CO 2 adsorption and promotes CO 2 desorption.
Topics & Concepts
AdsorptionDesorptionChemistryAtom (system on chip)Inorganic chemistryCO poisoningPhysical chemistryCatalysisOrganic chemistryEmbedded systemComputer scienceChemical Looping and Thermochemical ProcessesIndustrial Gas Emission ControlCarbon Dioxide Capture Technologies