Understanding the Impacts of Different Impurities on Elemental Mercury Removal by CaS in Chemical Looping Combustion of Coal: A First Principle Study.

The presence of large amounts of elemental Cl in coal combustion, which is mostly present in the flue gas in the form of HCl as well as Cl 2 , and in previous studies, HCl in flue gas had an extremely significant effect on Hg 0 removal. 62 We investigated the binding of HCl on the surface of CaS as shown in Table 3 , HCl can be immobilized on the CaS surface by physical adsorption (Ca site, E ads = −24.3 kJ/mol) or chemisorption (S site, E ads = −86.9 kJ/mol).

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