Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review
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Title
Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review
Authors
Keywords
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Journal
Energy & Environmental Science
Volume 8, Issue 11, Pages 3109-3133
Publisher
Royal Society of Chemistry (RSC)
Online
2015-08-04
DOI
10.1039/c5ee02255j
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Note: Only part of the references are listed.- DFT study of Hg adsorption on M-substituted Pd(1 1 1) and PdM/γ-Al 2 O 3 (1 1 0) (M = Au, Ag, Cu) surfaces
- (2015) Jiancheng Wang et al. APPLIED SURFACE SCIENCE
- Effects of mercury oxidation on V2O5–WO3/TiO2 catalyst properties in NH3-SCR process
- (2015) Jian Yang et al. CATALYSIS COMMUNICATIONS
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- (2015) Haomiao Xu et al. FUEL
- Effect of calcination temperature on the activity and structure of MnOx/TiO2 adsorbent for Hg0 removal
- (2015) Anchao Zhang et al. FUEL PROCESSING TECHNOLOGY
- Performance of CuOx–neutral Al2O3 sorbents on mercury removal from simulated coal combustion flue gas
- (2015) Wen Du et al. FUEL PROCESSING TECHNOLOGY
- Hg oxidation reaction mechanism on Fe 2 O 3 with H 2 S: Comparison between theory and experiments
- (2015) Lucheng Xue et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Analysis of mercury species over CuO–MnO 2 –Fe 2 O 3 /γ-Al 2 O 3 catalysts by thermal desorption
- (2015) Pengying Wang et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- A first-principles study of Hg adsorption on Pd(111) and Pd/γ-Al2O3(110) surfaces
- (2014) Lu Geng et al. APPLIED SURFACE SCIENCE
- Density functional theory study of mercury adsorption and oxidation on CuO(111) surface
- (2014) Shujuan Sun et al. CHEMICAL ENGINEERING JOURNAL
- Theoretical study of mercury species adsorption mechanism on MnO2(110) surface
- (2014) Bingkai Zhang et al. CHEMICAL ENGINEERING JOURNAL
- Toward predicting the mercury removal by chlorine on the ZnO surface
- (2014) Lixia Ling et al. CHEMICAL ENGINEERING JOURNAL
- Adsorption and Oxidation of Elemental Mercury over Ce-MnOx/Ti-PILCs
- (2014) Chuan He et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Effect of Flue Gas Components on Hg0 Oxidation over Fe/HZSM-5 Catalyst
- (2014) Wenqing Xu et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Pd/Al2O3 Sorbents for Elemental Mercury Capture at High Temperatures in Syngas
- (2014) Wenhui Hou et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Mercury Oxidation via Chlorine, Bromine, and Iodine under Atmospheric Conditions: Thermochemistry and Kinetics
- (2014) Itsaso Auzmendi-Murua et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Dimerization of Propene Catalyzed by Brønsted Acid Sites Inside the Main Channel of Zeolite SAPO-5: A Computational Study
- (2014) Jianwen Liu et al. Journal of Physical Chemistry C
- A first principle study on Fe incorporated MTW-type zeolite
- (2014) Gang Feng et al. MICROPOROUS AND MESOPOROUS MATERIALS
- The effect of nitrogen doping on mercury oxidation/chemical adsorption on the CuCo2O4(110) surface: a molecular-level description
- (2014) Zhijian Mei et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A comparative computational study on the synthesis prescriptions, structures and acid properties of B-, Al- and G-incorporated MTW-type zeolites
- (2014) Gang Feng et al. RSC Advances
- Distribution of Al and adsorption of NH3 and pyridine in ZSM-12: a computational study
- (2013) Gang Feng et al. CANADIAN JOURNAL OF CHEMISTRY
- Theoretical prediction of simultaneous removal efficiency of ZnO for H2S and Hg0 in coal gas
- (2013) Lixia Ling et al. CHEMICAL ENGINEERING JOURNAL
- Catalytic oxidation of Hg0 by CuO–MnO2–Fe2O3/γ-Al2O3 catalyst
- (2013) Pengying Wang et al. CHEMICAL ENGINEERING JOURNAL
- Mercury oxidation mechanism on Pd(100) surface from first-principles calculations
- (2013) Bingkai Zhang et al. CHEMICAL ENGINEERING JOURNAL
- Simultaneous Removal of Elemental Mercury and NO from Flue Gas Using CeO2 Modified MnOx/TiO2 Materials
- (2013) Juan He et al. ENERGY & FUELS
- A Critical Review on the Heterogeneous Catalytic Oxidation of Elemental Mercury in Flue Gases
- (2013) Yanshan Gao et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
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- (2013) Dong-Hee Lim et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- DFT study of mercury adsorption on α-Fe2O3 surface: Role of oxygen
- (2013) Tao Liu et al. FUEL
- Mercury chemistry of brominated activated carbons – Packed-bed breakthrough experiments
- (2013) Erik C. Rupp et al. FUEL
- Design of sulfur treated activated carbon fibers for gas phase elemental mercury removal
- (2013) Yaxuan Yao et al. FUEL
- Role of WO3 in the Hg Oxidation across the V2O5–WO3–TiO2 SCR Catalyst: A DFT Study
- (2013) Ana Suarez Negreira et al. Journal of Physical Chemistry C
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- (2012) Jing Liu et al. CHEMICAL ENGINEERING JOURNAL
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- (2012) Wenjuan Xiang et al. CHEMICAL ENGINEERING JOURNAL
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- (2012) David J. Couling et al. CHEMICAL ENGINEERING SCIENCE
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- (2012) He Zhang et al. ENERGY & FUELS
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- (2011) Balaji Krishnakumar et al. FUEL PROCESSING TECHNOLOGY
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- (2011) Jennifer Wilcox et al. INTERNATIONAL JOURNAL OF COAL GEOLOGY
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- (2011) Rodolfo Abraham Monterrozo et al. JOURNAL OF ENVIRONMENTAL ENGINEERING
- Catalytic oxidation of gas-phase elemental mercury by nano-Fe2O3
- (2011) Fanhai Kong et al. JOURNAL OF ENVIRONMENTAL SCIENCES
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- (2011) Juan He et al. Journal of Physical Chemistry C
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2010) Pan Guo et al. APPLIED SURFACE SCIENCE
- Measure and modeling the ambient air particles and particle bound mercury Hg(p) at a traffic sampling site
- (2010) Guor-Cheng Fang et al. ATMOSPHERIC RESEARCH
- Ab initio screening of metal sorbents for elemental mercury capture in syngas streams
- (2010) Anubhav Jain et al. CHEMICAL ENGINEERING SCIENCE
- Study of the Mercury Sorption Mechanism on Activated Carbon in Coal Combustion Flue Gas by the Temperature-Programmed Decomposition Desorption Technique
- (2010) Atsushi Murakami et al. ENERGY & FUELS
- Removal of Gas-Phase Element Mercury by Activated Carbon Fiber Impregnated with CeO2
- (2010) Xiaopeng Fan et al. ENERGY & FUELS
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- (2010) Xiao-yu Hua et al. ENERGY & FUELS
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- (2010) Xiang Sun et al. FUEL
- Computational insights into interactions between Hg species and α-Fe2O3 (001)
- (2010) Pan Guo et al. FUEL
- Gas-phase elemental mercury capture by a V2O5/AC catalyst
- (2010) Junwei Wang et al. FUEL PROCESSING TECHNOLOGY
- Inter- and intramolecular dispersion interactions
- (2010) Marcel Swart et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces
- (2010) Jing Liu et al. JOURNAL OF HAZARDOUS MATERIALS
- The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory
- (2010) Paul Blowers et al. JOURNAL OF MOLECULAR MODELING
- Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)
- (2010) Dan C. Sorescu et al. Journal of Physical Chemistry C
- Density functional theory study of mercury adsorption on V2O5 (001) surface with implications for oxidation
- (2010) Jing Liu et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Global emission of mercury to the atmosphere from anthropogenic sources in 2005 and projections to 2020
- (2009) E.G. Pacyna et al. ATMOSPHERIC ENVIRONMENT
- Understanding mercury binding on activated carbon
- (2009) Bihter Padak et al. CARBON
- Effects of HCl and SO2Concentration on Mercury Removal by Activated Carbon Sorbents in Coal-Derived Flue Gas†
- (2009) Ryota Ochiai et al. ENERGY & FUELS
- Review of Mid- to High-Temperature Sulfur Sorbents for Desulfurization of Biomass- and Coal-derived Syngas
- (2009) Singfoong Cheah et al. ENERGY & FUELS
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- (2009) Jing Liu et al. ENERGY & FUELS
- Removal of Elemental Mercury (Hg(0)) by Nanosized V2O5/TiO2Catalysts
- (2009) Woojin Lee et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- A Kinetic Investigation of High-Temperature Mercury Oxidation by Chlorine
- (2009) Jennifer Wilcox JOURNAL OF PHYSICAL CHEMISTRY A
- Hg Binding on Pd Binary Alloys and Overlays
- (2009) Erdem Sasmaz et al. Journal of Physical Chemistry C
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- (2009) Erin R. Johnson et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
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- (2009) Bo Gyeong Kim et al. LANGMUIR
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- (2008) Sandra Straube et al. APPLIED CATALYSIS B-ENVIRONMENTAL
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- (2008) Alessandro Franco et al. ENERGY
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- (2008) Md. Azhar Uddin et al. ENERGY & FUELS
- Mercury Oxidation over a Vanadia-based Selective Catalytic Reduction Catalyst
- (2008) Sheng He et al. ENERGY & FUELS
- Novel Regenerable Sorbent for Mercury Capture from Flue Gases of Coal-Fired Power Plant
- (2008) Yan Liu et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Mercury Oxidation in Flue Gas Using Gold and Palladium Catalysts on Fabric Filters
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- (2008) Masaki Ozaki et al. FUEL
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- (2008) Carolina Acuña-Caro et al. FUEL
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- (2008) Sandhya Eswaran et al. FUEL PROCESSING TECHNOLOGY
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- (2008) Hongyun Yang et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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- (2008) Janice A. Steckel PHYSICAL REVIEW B
- Noble Metal Catalysts for Mercury Oxidation in Utility Flue Gas
- (2008) Albert A. Presto et al.
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- (2007) Zhijian Mei et al. CHEMOSPHERE
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- (2007) S WU et al. FUEL
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- (2007) Akimasa Yamaguchi et al. POWDER TECHNOLOGY
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