Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations.

No abstract is available for this paper.

• Publication year

  2015

• Venue

  Journal of Hazardous Materials

• Publication date

  2015-09-15

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1016/j.jhazmat.2015.03.020PMID 25880048
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Effect of multi-factors interaction on trace lead equilibrium during municipal solid waste incineration

  2016cited by this paper
• A review on the use of calcium chloride in applied thermal engineering

  2015cited by this paper
• Findings of proper temperatures for arsenic capture by CaO in the simulated flue gas with and without SO2

  2015cited by this paper
• Adsorption of Pb(II) on the kaolinite(0 0 1) surface in aqueous system: A DFT approach

  2015cited by this paper
• Time-resolved powder neutron diffraction study of the phase transformation sequence of kaolinite to mullite

  2014cited by this paper
• Control of inhalable particulate lead emission from incinerator using kaolin in two addition modes

  2014cited by this paper
• Investigation of the first and second dehydroxylation of kaolinite

  2014cited by this paper
• Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 0 1) surface

  2014cited by this paper
• The fate of heavy metals during combustion and gasification of contaminated biomass-a brief review.

  2013cited by this paper
• Arterial Ageing

  2013cited by this paper
• The DFT study of adsorption of 2,4-dinitrotoluene on kaolinite surfaces

  2013cited by this paper
• The influence of structure order on the kinetics of dehydroxylation of kaolinite

  2013cited by this paper
• Structural, electronic and magnetic properties of linear monoatomic chains adsorption on beryllium oxide nanotube: First-principle study

  2013cited by this paper
• Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study

  2013cited by this paper
• Characteristics and applications of flash metakaolins

  2013cited by this paper
• Adsorption of β-d-glucose and cellobiose on kaolinite surfaces: Density functional theory (DFT) approach

  2013cited by this paper
• Heavy metal removal from MSW fly ash by means of chlorination and thermal treatment: Influence of the chloride type

  2012cited by this paper
• Characterizing and modeling of an 88 MW grate-fired boiler burning wheat straw: Experience and lessons

  2012cited by this paper
• Thermodynamic analysis on heavy metals partitioning impacted by moisture during the MSW incineration.

  2012cited by this paper
• Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study

  2011cited by this paper
• Control of PM1 by kaolin or limestone during O2/CO2 pulverized coal combustion

  2011cited by this paper
• Heavy metal levels (Pb, Cd, Cr and Hg) in the adult general population near an urban solid waste incinerator.

  2010cited by this paper
• Volatilization behavior of Cd and Zn based on continuous emission measurement of flue gas from laboratory-scale coal combustion.

  2010cited by this paper
• Density functional modeling of the local structure of kaolinite subjected to thermal dehydroxylation.

  2010cited by this paper
• Municipal solid waste (MSW) as a renewable source of energy: current and future practices in China.

  2010cited by this paper
• High-temperature sorbents for Hg, Cd, Pb, and other trace metals: Mechanisms and applications

  2010cited by this paper
• Using sorbents to control heavy metals and particulate matter emission during solid fuel combustion

  2009cited by this paper
• Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer

  2008cited by this paper
• Fine particle and trace element emissions from an anthracite coal-fired power plant equipped with a bag-house in China

  2008cited by this paper
• Characteristics of Inhalable Particulate Matter Concentration and Size Distribution from Power Plants in China

  2006cited by this paper
• Determination of the surface properties of untreated and chemically treated kaolinites by inverse gas chromatography

  2006cited by this paper
• Control of trace metal emissions by sorbents during sewage sludge combustion

  2005cited by this paper
• In-furnace capture of cadmium and other semi-volatile metals by sorbents

  2005cited by this paper
• On the fate of heavy metals in municipal solid waste combustion. Part II. From furnace to filter

  2004cited by this paper
• Screening of sorbents and capture of lead and cadmium compounds during sewage sludge combustion

  2004cited by this paper
• Mechanisms and Models Describing Sodium and Lead Scavenging by a Kaolinite Aerosol at High Temperatures

  2003cited by this paper
• Structural investigations of the xZnCl2–(1−x)AlCl3 glass-forming system: a Raman spectroscopic study

  2003cited by this paper
• On the fate of heavy metals in municipal solid waste combustion Part I: devolatilisation of heavy metals on the grate☆

  2003cited by this paper
• Dioxin characterisation, formation and minimisation during municipal solid waste (MSW) incineration: review

  2002cited by this paper
• High-temperature interactions between multiple-metals and kaolinite

  2002cited by this paper
• Mechanism and kinetics of lead capture by kaolinite in a downflow combustor

  2000cited by this paper
• Quantitative Analysis of High Temperature Toxic Metal Sorption Rates Using Aerosol Fractionation

  2000cited by this paper
• Lead Species Aerosol Formation and Growth in Multicomponent High-Temperature Environments

  2000cited by this paper
• Thermogravimetric-Mass Spectrometric Analysis of the Reactions between Oxide (ZnO, Fe 2 O 3 or ZnFe 2 O 4 ) and Polyvinyl Chloride under Inert Atmosphere

  2000cited by this paper
• Metal-bound chlorine often accepts hydrogen bonds

  1998cited by this paper
• Mechanisms governing trace sodium capture by kaolinite in a downflow combustor

  1996cited by this paper
• The Dehydroxylation of the Kaolinite Clay Minerals using Infrared Emission Spectroscopy

  1996cited by this paper
• Sorbent capture of nickel, lead, and cadmium in a laboratory swirl flame incinerator☆☆☆

  1995cited by this paper
• Metal capture by sorbents in combustion processes

  1994cited by this paper
• Toxic metal emissions from incineration: Mechanisms and control

  1993cited by this paper
• Hazardous waste incineration: The in-situ capture of lead by sorbents in a laboratory down-flow combustor

  1992cited by this paper
• Flash calcines of kaolinite: Effect of process variables on physical characteristics

  1992cited by this paper
• Accurate and simple analytic representation of the electron-gas correlation energy.

  1992cited by this paper
• Solid-state NMR elucidation of the role of mineralizers in the thermal stability and phase transformations of kaolinite

  1991cited by this paper
• High-temperature removal of cadmium compounds using solid sorbents

  1991cited by this paper
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.

  1990cited by this paper
• Sorbents for removal of Lead compounds from hot flue gases

  1990cited by this paper
• Verification of the Triclinic Crystal Structure of Kaolinite

  1988cited by this paper
• The synchronous-transit method for determining reaction pathways and locating molecular transition states

  1977cited by this paper
• Interionic forces and ionic polarization in alkaline earth halide crystals

  1974cited by this paper
• Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

  1955cited by this paper
• Universities of Leeds, Sheffield and York

  year unknowncited by this paper

• Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study

  2026cites this paper
• Effect of the typical coal ash-analogous minerals on the migration of heavy metals during coal combustion

  2026cites this paper
• A robust microwave-absorbing solid alkaline catalyst synthesis via CaSr-BTC for green and efficient biodiesel production

  2025cites this paper
• Characterization and control of dioxins in pyrolysis of municipal sludge and solid aged waste by catalysts of Mo5-V/WTi: A study based on bench/pilot-scale experiments and simulations

  2025cites this paper
• Transferability and expansion of the clayNN model

  2025cites this paper
• Migration mechanism for in-situ solidification of gaseous Pb by elemental S in flue gas

  2025cites this paper
• Molecular simulation of polyacrylamide types on flocculation performance in oily wastewater

  2025cites this paper
• Thermal activated-acid/alkali modified kaolin for enhanced heavy metals capture during high-organic solid waste pyrolysis: Experimental and theoretical comparative study

  2024cites this paper
• Effective stabilization of heavy metals in solid waste and sludge pyrolysis using intercalated-exfoliated modified vermiculite: Experiment and simulation study.

  2024cites this paper
• The immobilization mechanisms of Pb in borates during low-temperature vitrification process of municipal solid waste incineration (MSWI) fly ash

  2024cites this paper
• Effect of NaCl on the migration of heavy metals during the non-isothermal and isothermal combustion of sludge: Static and dynamic analyses.

  2024cites this paper
• An integrated experimental and theoretical study on Si/Al-based and Ca-based additives for immobilizing heavy metals during pyrolysis of high-organic solid waste

  2024cites this paper
• Mechanism of sodium adsorption on metakaolinite surfaces: MD investigation

  2024cites this paper
• Adsorption effect of sodium dihydrogen phosphate-modified kaolin on heavy metals during MSW pyrolysis

  2024cites this paper
• Heavy metal stabilization via copyrolysis of comodified vermiculite with municipal sludge/aged refuse: Comprehensive analysis of hazards and characteristics of multiple coexisting heavy metals.

  2024cites this paper
• Hydrothermal synthesized kaolin group lamellar/spongy aluminosilicates for enhanced lead vapor capture.

  2024cites this paper
• Selective Adsorption of Sr(II) from Aqueous Solution by Na3FePO4CO3: Experimental and DFT Studies

  2024cites this paper
• Promoting Silicate Formation by Alkali Chloride Solid Solution during Thermal Conversion of Silicon-Containing Solid Fuels

  2024cites this paper
• Stabilization of heavy metals in solid waste and sludge pyrolysis by intercalation-exfoliation modified vermiculite.

  2024cites this paper
• Insight into the role of SO2 on selenium conversion during adsorption by CaO: Theoretical calculation and experimental study.

  2023cites this paper
• Study on the Mechanism of Lead Incorporation into Minerals during High-Temperature Coal Combustion

  2023cites this paper
• Experimental and theoretical study to control the heavy metals in solid waste and sludge during pyrolysis using modified expanded vermiculite.

  2023cites this paper
• Effect of biomass-coal blending combustion on Pb transformation.

  2023cites this paper
• Alkali-modified halloysite for enhanced cadmium/lead vapor capture: Focus on silicic surface via experimental and computational investigations

  2023cites this paper
• Influence of silica-aluminum materials on heavy metals release during paper sludge pyrolysis: Experimental and theoretical studies.

  2023cites this paper
• Migration and transformation of Pb, Cu, and Zn during co-combustion of high-chlorine-alkaline coal and Si/Al dominated coal.

  2023cites this paper
• Effect of alkaline metals (Na, Ca) on heavy metals adsorption by kaolinite during coal combustion: Experimental and DFT studies

  2023cites this paper
• Characterization of Modified Mechanically Activated Cassava Starch Magnetic Porous Microspheres and Its Adsorption for Cd(II) Ions

  2023cites this paper
• A fully quantum-mechanical treatment for kaolinite.

  2023cites this paper
• Experimental Research on the Gaseous Pbcl2 Adsorption by Thermal Alkali Modified Coal Fly Ash

  2022cites this paper
• Adsorption of cadmium vapor by calcium-based adsorbents in simulated flue gas: Experimental and density functional theory studies

  2022cites this paper
• Improved adsorption capacity and applicable temperature of gaseous PbCl2 capture by modified montmorillonite with combined thermal treatment and acid activation.

  2022cites this paper
• Experimental and theoretical studies on the adsorption characteristics of Si/Al-based adsorbents for lead and cadmium in incineration flue gas.

  2022cites this paper
• Comparison of microscopic adsorption characteristics of Zn(II), Pb(II), and Cu(II) on kaolinite

  2022cites this paper
• Interaction between PAM and kaolinite (001) surface in aqueous solution, insights from DFT and MD simulations

  2022cites this paper
• Sodium capture mechanism by simulated silica/aluminosilicate slag at high temperatures

  2022cites this paper
• Density functional theory analysis for H2S adsorption on pyridinic N- and oxidized N-doped graphenes

  2022cites this paper
• Molecular simulation in surface hydration of clay minerals: a review of theory and applications

  2022cites this paper
• Adsorption behaviour and mechanism of benzene, toluene and m-xylene (BTX) solution onto kaolinite: Experimental and molecular dynamics simulation studies

  2022cites this paper
• Effect of calcined kaolin on PM0.4 formation from combustion of Zhundong lignite

  2022cites this paper
• Improved removal of selenium by calcite-derived CaO with porosity and anti-sintering in presence of acid gas

  2022cites this paper
• Revealing the mechanisms of mercury adsorption on metal-doped kaolinite(001) surfaces by first principles.

  2022cites this paper
• Fabrication of Al2O3/CaO with anti-sintering for efficient removal of As2O3 in simulated flue gas: Experimental and DFT study

  2022cites this paper
• The adsorption mechanism of heavy metals from coal combustion by modified kaolin: Experimental and theoretical studies.

  2021cites this paper
• Interactions of PbCl2 capture and CdCl2 capture by kaolin in the high-temperature PbCl2-CdCl2-Kaolin reaction system

  2021cites this paper
• Microscopic understanding about adsorption and transport of different Cr(VI) species at mineral interfaces.

  2021cites this paper
• Close band center and rapid adsorption kinetics facilitate selective electrochemical sensing of heavy metal ions.

  2021cites this paper
• Insights into the mechanism of lead species adsorption over Al2O3 sorbent.

  2021cites this paper
• The effects of transitional metal element doping on the Cs(I) adsorption of kaolinite (0 0 1): A density functional theory study

  2021cites this paper
• Enhanced PbCl2 adsorption capacity of modified kaolin in the furnace using a combined method of thermal pre-activation and acid impregnation

  2021cites this paper
• Theoretical investigation of the chloride effect on aqueous Hg(II) adsorption on the kaolinite(001) surface

  2021cites this paper
• Theoretical investigation of hydrated [Lu(OH)2]+ adsorption on kaolinite(0 0 1) surface with DFT calculations

  2021cites this paper
• Intrinsic mechanism insight of the interaction between lead species and the Vanadium-based catalysts based on First-principles investigation.

  2021cites this paper
• Insight into the high-temperature adsorption of PbO/PbCl2 by kaolinite: An experimental and DFT study on the role of H2O/–OH

  2021cites this paper
• Experimental and theoretical studies of cadmium adsorption over Fe2O3 sorbent in incineration flue gas

  2021cites this paper
• Post‐Transition Metal Electrodes for Sensing Heavy Metal Ions by Stripping Voltammetry

  2021cites this paper
• Study on the mechanism of lead release from ash under the action of high-temperature flue gas

  2021cites this paper
• Removal characteristics of particulate matters and hazardous trace elements in a 660 MW ultra-low emission coal-fired power plant

  2021cites this paper
• Mechanism of kaolinite’s influence on sodium release characteristics of high-sodium coal under oxy-steam combustion conditions

  2020cites this paper
• First-principles study on adsorption behavior of as on the kaolinite (001) and (001¯\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \beg

  2020cites this paper
• Theoretical study on the adsorption mechanism of PbCl2/CdCl2 by kaolinite during municipal solid waste pyrolysis.

  2020cites this paper
• Experimental and DFT studies on the characteristics of PbO/PbCl2 adsorption by Si/Al- based sorbents in the simulated flue gas.

  2020cites this paper
• Adsorption Mechanism of PbO/PbCl2 on Kaolinite Surfaces during Coal Combustion Based on Frontier Orbital Theory

  2020cites this paper
• Experimental study on conveying characteristics of a novel top-discharge blow tank for fine cohesive powders

  2020cites this paper
• First principle study of electronic structural and physical properties of CaO SiO2Al2O3 ternary slag system by using Ab Initio molecular and lattice dynamics

  2020cites this paper
• Green production of a novel sorbent from kaolin for capturing gaseous PbCl2 in a furnace.

  2020cites this paper
• Study on the Crystal Structure of Coal Kaolinite and Non-Coal Kaolinite: Insights from Experiments and DFT Simulations

  2020cites this paper
• Adsorption of metal ions at kaolinite surfaces: Ion-specific effects, and impacts of charge source and hydroxide formation

  2020cites this paper
• Effects of kaolin-limestone blended additive on the formation and emission of particulate matter: Field study on a 1000 MW coal-firing power station.

  2020cites this paper
• Understanding flotation mechanism of nonionic surfactants with different polarity on kaolinite as a gangue mineral: An experimental and simulation study

  2020cites this paper
• Adsorption of methylamine cations on kaolinite basal surfaces: A DFT study

  2020cites this paper
• Investigation of potassium vapor time-resolved adsorption and potassium-sodium competitive adsorption by modified kaolinite

  2019cites this paper
• Realization of Switching Mechanism of CO2 by Alkaline Adatoms on g-B4N3 Surface

  2019cites this paper
• Dehydroxylation and Structural Distortion of Kaolinite as a High-Temperature Sorbent in the Furnace

  2019cites this paper
• In-Furnace Control of Arsenic Vapor Emissions Using Kaolinite during Low-Rank Coal Combustion: Influence of Gaseous Sodium Compounds.

  2019cites this paper
• Adsorption of amino acids at clay surfaces and implication for biochemical reactions: Role and impact of surface charges.

  2019cites this paper
• Atomistic modelling of water transport and adsorption mechanisms in silicoaluminophosphate for thermal energy storage

  2019cites this paper
• Polyethyleneimine modified activated carbon for adsorption of Cd(II) in aqueous solution

  2019cites this paper
• Experimental study on enrichment of heavy metals by intercalation-exfoliation modified kaolin during coal combustion

  2019cites this paper
• Increase in wettability difference between organic and mineral matter to promote low-rank coal flotation by using ultrasonic treatment

  2019cites this paper
• The interactions between fine particles of coal and kaolinite in aqueous, insights from experiments and molecular simulations

  2019cites this paper
• Correlations between the sodium adsorption capacity and the thermal behavior of modified kaolinite during the combustion of Zhundong coal

  2019cites this paper
• The adsorption characteristics of As2O3, Pb0, PbO and PbCl2 on single atom iron adsorbent with graphene-based substrates

  2019cites this paper
• Preparation of elongated mullite self-reinforced porous ceramics

  2018cites this paper
• Adsorption of alkylamine cations on montmorillonite (001) surface: A density functional theory study

  2018cites this paper
• Theoretical investigation of sodium capture mechanism on kaolinite surfaces

  2018cites this paper
• Acetic acid functionalized TiO2/kaolinite composite photocatalysts with enhanced photocatalytic performance through regulating interfacial charge transfer

  2018cites this paper
• Visible-light-driven photocatalytic activation of peroxymonosulfate by Cu2(OH)PO4 for effective decontamination.

  2018cites this paper
• Quantum-chemical modelling of clay mineral surfaces and clay mineral–surface–adsorbate interactions

  2018cites this paper
• Typical Gaseous Semi-Volatile Metals Adsorption by Meta-Kaolinite: A DFT Study

  2018cites this paper
• DFT study of the adsorption of 3-chloro-2-hydroxypropyl trimethylammonium chloride on montmorillonite surfaces in solution

  2018cites this paper
• Interaction between low rank coal and kaolinite particles: A DFT simulation

  2018cites this paper
• Functionalized 2D Clay Derivative: Hybrid Nanosheets with Unique Lead Sorption Behaviors and Interface Structure

  2018cites this paper
• Theoretical evaluation on selective adsorption characteristics of alkali metal-based sorbents for gaseous oxidized mercury.

  2017cites this paper
• Adsorption of heavy metals on a complex Al-Si-O bearing mineral system: Insights from theory and experiments

  2017cites this paper
• Structure and Electronic Properties of Transition Metal Doped Kaolinite Nanoclay

  2017cites this paper
• Uptake of phosphate and Cr(VI) by amine-functionalized Chinese reed: Considering the computations and characteristics analysis

  2017cites this paper
• Experimental investigation and DFT calculation of different amine/ammonium salts adsorption on kaolinite

  2017cites this paper
• Multifunctional effect of Al2O3, SiO2 and CaO on the volatilization of PbO and PbCl2 during waste thermal treatment.

  2016cites this paper
• Interactions between kaolinite AlOH surface and sodium hexametaphosphate

  2016cites this paper