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First-principle calculations based on Density Functional Theory were performed to investigate the binding mechanisms of mercury species on α-Fe 2 O 3 (001) surface. This is crucial in demonstrating the contribution of α-Fe 2 O 3 existing in fly ash for mercury removal. It has been determined that Hg 0 is adsorbed on the α-Fe 2 O 3 (001) surface...
First-principle calculations based on density function theory (DFT) are used to clarify the roles of γ-Fe 2 O 3 in fly ash for removing mercury from coal-fired flue gases. In this study, the structure of key surface of γ-Fe 2 O 3 is modeled and spin-polarized periodic boundary conditions with the partial relaxation of atom positions are employed. Binding energies of...
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