Mercury binding on activated carbon

Density functional theory has been employed for the modeling of activated carbon (AC) using a fused-benzene ring cluster approach. Oxygen functional groups have been investigated for their promotion of effective elemental mercury binding on AC surface sites. Lactone and carbonyl functional groups yield the highest mercury binding energies. Further, the addition of halogen atoms has been considered to the modeled surface, and has been found to increase the AC's mercury adsorption capacity. The mercury binding energies increase with the addition of the following halogen atoms, F {gt} Cl {gt} Br {gt} I, with the fluorine addition being the most promising halogen for increasing mercury adsorption.

[1]  J. Smith,et al.  Introduction to chemical engineering thermodynamics , 1949 .

[2]  R. E. Sonntag,et al.  Fundamentals of classical thermodynamics , 1973 .

[3]  Y. Matsumura.  Adsorption of mercury vapor on the surface of activated carbons modified by oxidation or iodization , 1974 .

[4]  P. A. Christiansen,et al.  IMPROVED Ab Initio EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS , 1979 .

[5]  W. R. Wadt,et al.  Ab initio effective core potentials for molecular calculations , 1984 .

[6]  Kenneth R. Hall,et al.  Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases , 1985 .

[7]  W. R. Wadt,et al.  Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi , 1985 .

[8]  W. R. Wadt,et al.  Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals , 1985 .

[9]  John A. Sorensen,et al.  Airborne mercury deposition and watershed characteristics in relation to mercury concentrations in water, sediments, plankton, and fish of eighty Northern Minnesota lakes , 1990 .

[10]  R. Hoffmann,et al.  The potassium promoter function in the oxidation of graphite: an experimental and theoretical study , 1993 .

[11]  T. Clarkson.  Mercury: major issues in environmental health. , 1993, Environmental health perspectives.

[12]  B. Gullett,et al.  Sorption of elemental mercury by activated carbons. , 1994, Environmental science & technology.

[13]  S. Hoffman,et al.  Mercury emission control technologies : an EPRI synopsis , 1995 .

[14]  A. Noman,et al.  Upgrades improve Diablo Canyon`s waste gas sampling system , 1995 .

[15]  R. Vidic,et al.  Effect of Sulfur Impregnation Method on Activated Carbon Uptake of Gas-Phase Mercury , 1997 .

[16]  80th Annual Meeting and Exhibition , 1997 .

[17]  T. D. Brown,et al.  Optimization of Sulfur Impregnation Protocol for Fixed-Bed Application of Activated Carbon-Based Sorbents for Gas-Phase Mercury Removal , 1998 .

[18]  William F. Fitzgerald,et al.  The Case for Atmospheric Mercury Contamination in Remote Areas , 1998 .

[19]  R. T. Yang,et al.  Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry , 1998 .

[20]  Sorption of mercury species by activated carbons and calcium-based sorbents: effect of temperature, mercury concentration and acid gases , 1998 .

[21]  R. T. Yang,et al.  Ab Initio Molecular Orbital Study of the Unified Mechanism and Pathways for Gas-Carbon Reactions† , 1998 .

[22]  Dirk Lamoen,et al.  Adsorption of potassium and oxygen on graphite: A theoretical study , 1998 .

[23]  T. R. Carey,et al.  Factors Affecting Mercury Control in Utility Flue Gas Using Activated Carbon. , 1998, Journal of the Air & Waste Management Association.

[24]  T. D. Brown,et al.  Flue gas effects on a carbon-based mercury sorbent , 2000 .

[25]  D. Karatza,et al.  Study of mercury absorption and desorption on sulfur impregnated carbon , 2000 .

[26]  E. Granite,et al.  Novel Sorbents For Mercury Removal From Flue Gas , 2000 .

[27]  R. Vidic,et al.  Vapor-phase elemental mercury adsorption by activated carbon impregnated with chloride and chelating agents , 2001 .

[28]  T. Lee,et al.  Mercury removal from incineration flue gas by organic and inorganic adsorbents. , 2002, Chemosphere.

[29]  C. W. Lee,et al.  The effect of activated carbon surface moisture on low temperature mercury adsorption , 2002 .

[30]  Si-Hyun Lee,et al.  Gas-phase mercury removal by carbon-based sorbents , 2003 .

[31]  C. W. Lee,et al.  Importance of activated carbon's oxygen surface functional groups on elemental mercury adsorption☆ ☆ , 2003 .

[32]  J. Laumb,et al.  X-ray photoelectron spectroscopy analysis of mercury sorbent surface chemistry , 2004 .

[33]  T. Lee,et al.  Removal of gas-phase elemental mercury by iodine- and chlorine-impregnated activated carbons , 2004 .

[34]  G. Lu,et al.  Comparative study of Li, Na, and K adsorptions on graphite by using ab initio method. , 2004, Langmuir : the ACS journal of surfaces and colloids.

[35]  J. Rayez,et al.  Ab initio study of the water adsorption on hydroxylated graphite surfaces , 2005 .

[36]  E. Humeres,et al.  Chemisorption of SO2 on graphite surface: A theoretical ab initio and ideal lattice gas model study , 2005 .

[37]  K. Ohta,et al.  First principle study of the adsorption of atomic hydrogen on cluster-model surfaces , 2005 .

[38]  C. Crocker,et al.  Surface Compositions of Carbon Sorbents Exposed to Simulated Low-Rank Coal Flue Gases , 2005, Journal of the Air & Waste Management Association.

[39]  J. Steckel.  Ab initio modelling of neutral and cationic Hg-benzene complexes , 2005 .

[40]  M. Uddin,et al.  Characteristics of the mercury vapor removal from coal combustion flue gas by activated carbon using H2S , 2005 .

[41]  Mao Li-ping.  REMOVAL OF ELEMENTAL MERCURY FROM COAL COMBUSTION FLUE GAS , 2007 .