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Reductive Dechlorination of Chlorinated Ethenes at the Sulfidated Zero-Valent Iron Surface: A Mechanistic DFT Study
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron
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Effect of the damping function in dispersion corrected density functional theory
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Studying the adsorption of emerging organic contaminants in zeolites with dispersion‐corrected density functional theory calculations: From numbers to recommendations
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In Situ Remediation of Chlorinated Solvent Plumes
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The interaction of C2Cl4 with fe(110)
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Effect of sulfur on α-Al2O3-supported iron catalyst for Fischer–Tropsch synthesis
inferredcites →https://doi.org/10.1016/j.apsusc.2022.154650openalex-snapshot
Theoretical understanding of water adsorption on stepped iron surfaces
inferredcites →https://doi.org/10.1016/j.cattod.2007.02.003openalex-snapshot
Poisoning of iron catalyst by sulfur
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Correlating surface chemistry and hydrophobicity of sulfidized nanoscale zerovalent iron with its reactivity and selectivity for denitration and dechlorination
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Dechlorination and defluorination capability of sulfidized nanoscale zerovalent iron with suppressed water reactivity
inferredcites →https://doi.org/10.1016/j.cej.2023.146248openalex-snapshot
Enhanced retention of surface-adsorbed atomic hydrogen through sulfidation of nano zerovalent iron for water decontamination
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Sulfidation extent of nanoscale zerovalent iron controls selectivity and reactivity with mixed chlorinated hydrocarbons in natural groundwater
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Iron nitride nanoparticles for rapid dechlorination of mixed chlorinated ethene contamination
inferredcites →https://doi.org/10.1016/j.susc.2005.05.057openalex-snapshot
Methane activation on Ni(111): Effects of poisons and step defects
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Structural, electronic, and magnetic properties of bcc iron surfaces
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Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study
inferredcites →https://doi.org/10.1016/j.watres.2015.04.009openalex-snapshot
Enhanced reductive dechlorination of trichloroethylene by sulfidated nanoscale zerovalent iron
inferredcites →https://doi.org/10.1016/j.watres.2019.04.061openalex-snapshot
Sulfidation mitigates the passivation of zero valent iron at alkaline pHs: Experimental evidences and mechanism
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A comprehensive assessment of the degradation of C1 and C2 chlorinated hydrocarbons by sulfidated nanoscale zerovalent iron
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Sulfur Poisoning of Metals
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Iron and Sulfur Precursors Affect Crystalline Structure, Speciation, and Reactivity of Sulfidized Nanoscale Zerovalent Iron
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Unveiling the Role of Sulfur in Rapid Defluorination of Florfenicol by Sulfidized Nanoscale Zero-Valent Iron in Water under Ambient Conditions
inferredcites →https://doi.org/10.1021/acs.est.1c01251openalex-snapshot
Recent Advances in Sulfidated Zerovalent Iron for Contaminant Transformation
inferredcites →https://doi.org/10.1021/acs.est.1c08282openalex-snapshot
Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene
inferredcites →https://doi.org/10.1021/acs.est.2c00284openalex-snapshot
Molecular Structure and Sulfur Content Affect Reductive Dechlorination of Chlorinated Ethenes by Sulfidized Nanoscale Zerovalent Iron
inferredcites →https://doi.org/10.1021/acs.est.6b02170openalex-snapshot
Sulfidation of Nano Zerovalent Iron (nZVI) for Improved Selectivity During In-Situ Chemical Reduction (ISCR)
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Reductive Dechlorination of Trichloroethene by Zero-valent Iron Nanoparticles: Reactivity Enhancement through Sulfidation Treatment
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Advances in Sulfidation of Zerovalent Iron for Water Decontamination
inferredcites →https://doi.org/10.1021/acs.est.7b03604openalex-snapshot
Mechanochemically Sulfidated Microscale Zero Valent Iron: Pathways, Kinetics, Mechanism, and Efficiency of Trichloroethylene Dechlorination
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Sulfidation of Iron-Based Materials: A Review of Processes and Implications for Water Treatment and Remediation
inferredcites →https://doi.org/10.1021/acs.est.8b01734openalex-snapshot
Advances in Surface Passivation of Nanoscale Zerovalent Iron: A Critical Review
inferredcites →https://doi.org/10.1021/acs.est.8b02399openalex-snapshot
Optimal Design of Sulfidated Nanoscale Zerovalent Iron for Enhanced Trichloroethene Degradation
inferredcites →https://doi.org/10.1021/acs.est.8b06480openalex-snapshot
The Structure of Sulfidized Zero-Valent Iron by One-Pot Synthesis: Impact on Contaminant Selectivity and Long-Term Performance
inferredcites →https://doi.org/10.1021/acs.est.9b00511openalex-snapshot
Reactivity, Selectivity, and Long-Term Performance of Sulfidized Nanoscale Zerovalent Iron with Different Properties
inferredcites →https://doi.org/10.1021/acs.est.9b04210openalex-snapshot
Sulfur Dose and Sulfidation Time Affect Reactivity and Selectivity of Post-Sulfidized Nanoscale Zerovalent Iron
inferredcites →https://doi.org/10.1021/acs.jpcc.3c04459openalex-snapshot
Intrinsic Effects of Sulfidation on the Reactivity of Zero-Valent Iron With Trichloroethene: A DFT Study
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Core–Shell Fe/FeS Nanoparticles with Controlled Shell Thickness for Enhanced Trichloroethylene Removal
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Factors Influencing Rates and Products in the Transformation of Trichloroethylene by Iron Sulfide and Iron Metal
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Investigating the Role of Atomic Hydrogen on Chloroethene Reactions with Iron Using Tafel Analysis and Electrochemical Impedance Spectroscopy
inferredcites →https://doi.org/10.1021/es8001986openalex-snapshot
Identifying Abiotic Chlorinated Ethene Degradation: Characteristic Isotope Patterns in Reaction Products with Nanoscale Zero-Valent Iron
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Density Functional Theory Studies of Chloroethene Adsorption on Zerovalent Iron
inferredcites →https://doi.org/10.1021/es9003203openalex-snapshot
Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron
inferredcites →https://doi.org/10.1021/es9509644openalex-snapshot
Reductive Elimination of Chlorinated Ethylenes by Zero-Valent Metals
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Kinetics of Halogenated Organic Compound Degradation by Iron Metal
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Correlation Analysis of Rate Constants for Dechlorination by Zero-Valent Iron
inferredcites →https://doi.org/10.1021/es9809455openalex-snapshot
Kinetics of the Transformation of Trichloroethylene and Tetrachloroethylene by Iron Sulfide
inferredcites →https://doi.org/10.1021/es9907358openalex-snapshot
Reductive Dechlorination of Trichloroethene and Carbon Tetrachloride Using Iron and Palladized-Iron Cathodes
inferredcites →https://doi.org/10.1021/es990884qopenalex-snapshot
Pathways and Kinetics of Chlorinated Ethylene and Chlorinated Acetylene Reaction with Fe(0) Particles
inferredcites →https://doi.org/10.1021/jp501846fopenalex-snapshot
Anaerobic Reaction of Nanoscale Zerovalent Iron with Water: Mechanism and Kinetics
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One-Electron-Transfer Reactions of Polychlorinated Ethylenes: Concerted and Stepwise Cleavages
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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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Reactions of chlorinated ethenes with surface-sulfidated iron materials: reactivity enhancement and inhibition effects
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Geometry optimization of periodic systems using internal coordinates
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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
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Implicit self-consistent electrolyte model in plane-wave density-functional theory
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Sulfur Adsorption and Poisoning of Metallic Catalysts
inferredcites →https://doi.org/10.1089/ees.2006.0071openalex-snapshot
Long-Term Performance of Zero-Valent Iron Permeable Reactive Barriers: A Critical Review
inferredcites →https://doi.org/10.1098/rspa.1977.0120openalex-snapshot
The chemisorption of simple- and halogeno-substituted unsaturated hydrocarbons on the α-Fe(111) single crystal surface: photoelectron spectroscopic studies
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Special points for Brillouin-zone integrations
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Ab initio molecular dynamics for open-shell transition metals
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Projector augmented-wave method
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Generalized Gradient Approximation Made Simple
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Unveiling the Role of the Soil Matrix in Trichloroethylene Degradation by Ball-Milled Sulfidated Microscale Zero-Valent Iron
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