Abstract:The
study of the adsorption mechanism of C and Cl2 on
the TiO2 (110) surface is of great significance for the
formulation of the technological parameters in the fluidized chlorination
process. Based on the first-principles calculations of density functional
theory, the co-adsorption models of C and Cl2 on the rutile
TiO2 (110) surface under different ratios were established.
The adsorption structure, adsorption energy, charge density, and density
of states were calculated and analyzed to reveal the reaction me… Show more
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