Density functional theory study of mercury adsorption on V2O5 (0 0 1) surface with implications for oxidation

Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces

“…Progress in quantum chemical calculations has made it possible to make reliable predictions of molecular structures, relative energies, potential surfaces, reaction mechanisms, and so on. Quantum chemical methods, in the form of density functional theory, are increasingly used to understand mechanisms in both homogenous [17,18] and heterogeneous [19,20] systems.…”

Plasma-induced adsorption of elemental mercury on TiO 2 supported metal oxide catalyst at low temperatures

“…The internal energy of the excited N 2 generated in the plasma is sufficient to enhance the catalytic reactions [32]. It is reported that mercury-oxygen interactions are much more favorable than mercury-metal interactions on catalysts surface [34] and gas-phase or weakly adsorbed Hg 0 can react with lattice oxygen and chemisorbed oxygen, so adsorbed mercuric oxide and/or binary oxide are formed [35,36]. In a plasma-catalyst system, the excited N 2 transmits the energy to active oxygen on the catalyst surface, making it oxidize weakly adsorbed Hg 0 .…”

Oxidation Catalysts for Elemental Mercury in Flue Gases—A Review

“…A recent theoretical study employed a DFT (density functional theory) method to investigate the reactivity of V 2 O 5 surface towards Hg el , HCl, HgCl and HgCl 2 [92]. The calculated adsorption energies indicated that adsorption of Hg el on the V 2 O 5 surface was stronger than that of HCl, therefore it is expected that the Hg el (ads) reacts with chlorine species to form an HgCl intermediate.…”