Theoretical Studies of the Atomic and Electronic Structure of Mercury/Aluminium Oxide Interface

Ping He; Jiang Wu; Xiu Min Jiang; Nai Chao Chen

doi:10.4028/www.scientific.net/AMR.255-260.2972

Paper Titles

Fluorescence Polarization Immunoassay in the Detection of Brucella
p.2953

Optimum Condition for 2, 6-DNT –Microbe Degrading Using Uniform Design
p.2958

Electrochemical Pretreatment of Wastewater from DDNP Production Using BDD Thin Film Electrode
p.2962

Research of Volterra Series Kernel Coefficient Calculation Method
p.2967

Theoretical Studies of the Atomic and Electronic Structure of Mercury/Aluminium Oxide Interface
p.2972

Distribution of Heavy Metals in Urban Gully and their Pollution Assessment
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Adsorption of 2-Methylisoborneol in Drinking Water by Different Granular Carbons
p.2981

Kinetics on Oxidation of Odor Contaminant-Dimethyl Trisulfide by Potassium Ferrate in Drinking Water
p.2987

Adaptive Power Function Based on Data Fitting Method
p.2994

HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 255-260Theoretical Studies of the Atomic and Electronic...

Theoretical Studies of the Atomic and Electronic Structure of Mercury/Aluminium Oxide Interface

Abstract:

Density-functional theory (DFT) theory is conducted for the structural and electronic features at the Hg/Al₂O₃ interface by the analysis of optimal structural geometry, partial density of states (PDOS) and difference charge density. The two adsorption sites of on-top and hollow locations according to the symmetry is adopted to construct the associated interfacial models between Hg atom and free surface. The calculated studies show that the oxygen atoms near Hg atom in the Al₂O₃ surface, for both on-top and hollow sites, have the gathering effect by shifting toward Hg atom. But their interacting electrons at the interface exhibit different statues in terms of the PDOS analysis that there have no evolution tendency to form the bond between associated O and Hg atoms at the on-top site; and the occurrence of Hg-5d and O-2p overlapping orbitals reveals the strong covalent bond existed at the interface. The PDOS curves show that Al atom in the surface is not liable to contribute to the formation of corresponding bonds by mixing its electrons with Hg atom. Meanwhile, the calculated results derived from difference charge density are in good agreement with the PDOS analysis. The calculated results support some advanced atomic investigation on design a new sorbent refined from fly gas, especially improving the mercury removal from the flue gas.