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Actinyl Adsorption and Reduction on Pyrite Surfaces: Insights from DFT Calculations

Journal Article · · ACS Earth and Space Chemistry
 [1];  [1];  [1]
  1. Department of Earth and Environmental Sciences, University of Michigan, 1100 North University Avenue, 2534 North University Building, Ann Arbor, Michigan 48109-1005, United States,

Not provided.

Research Organization:
Univ. of Michigan, Ann Arbor, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
FG02-06ER15783
OSTI ID:
1978331
Journal Information:
ACS Earth and Space Chemistry, Vol. 6, Issue 3; ISSN 2472-3452
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (63)

Electronic Structure and Bonding in Actinyl Ions and their Analogs journal May 2007
Recent Developments in Synthesis and Structural Chemistry of Nonaqueous Actinide Complexes journal October 2012
Solution and Solid-State Structural Chemistry of Actinide Hydrates and Their Hydrolysis and Condensation Products journal October 2012
Redox Energetics and Kinetics of Uranyl Coordination Complexes in Aqueous Solution journal July 2002
The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n]m; An = U, Pu, Np; L = H2O, Cl−, CO32−, CH3CO2−, OH−) in aqueous solution, studied by density functional theory methods journal January 2009
Which density functional should be used to study actinyl complexes? journal January 2009
Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions journal January 2019
Uranyl‐Bound Tetra‐Dentate Non‐Innocent Ligands: Prediction of Structure and Redox Behaviour Using Density Functional Theory journal June 2019
Disproportionation of the Uranyl(V) Coordination Complexes in Aqueous Solution through Outer-Sphere Electron Transfer journal November 2021
Aqueous Uranium(VI) Hydrolysis Species Characterized by Attenuated Total Reflection Fourier-Transform Infrared Spectroscopy journal November 2008
Hydrolysis of Uranyl(VI) in Acidic and Basic Aqueous Solutions Using a Noncomplexing Organic Base: A Multivariate Spectroscopic and Statistical Study journal April 2011
Pu(VI) Hydrolysis:  Further Evidence for a Dimeric Plutonyl Hydroxide and Contrasts with U(VI) Chemistry journal February 2006
Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces journal April 2014
The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe( ii ) ions journal January 2019
Inhibition of U(VI) Reduction by Synthetic and Natural Pyrite journal August 2014
Uptake of uranium and trace elements in pyrite (FeS2) suspensions journal March 2010
Uranium in Framboidal Pyrite from a Naturally Bioreduced Alluvial Sediment journal November 2009
Interaction between aqueous uranium (VI) and sulfide minerals: Spectroscopic evidence for sorption and reduction journal July 1994
A first principles study of the oxidation energetics and kinetics of realgar journal August 2010
A first principles study of coupled substitution in galena journal November 2011
The energetics and kinetics of uranyl reduction on pyrite, hematite, and magnetite surfaces: A powder microelectrode study journal October 2013
Uranium reduction on magnetite: Probing for pentavalent uranium using electrochemical methods journal May 2015
Aqueous uptake of uranium onto pyrite surfaces; reactivity of fresh versus weathered material journal November 2007
Uptake of Uranium(VI) by Pyrite under Boom Clay Conditions: Influence of Dissolved Organic Carbon journal May 2010
Interaction of U(VI) with pyrite, galena and their mixtures: a theoretical and multitechnique approach journal November 2006
Influence of Surface Compositions on the Reactivity of Pyrite toward Aqueous U(VI) journal May 2020
Reoxidation of Bioreduced Uranium under Reducing Conditions journal August 2005
Dissolution of Biogenic and Synthetic UO 2 under Varied Reducing Conditions journal August 2008
The interaction of molecular hydrogen with α-radiolytic oxidants on a (U,Pu)O2 surface journal July 2018
Kinetic study of the oxidation of p-hydroquinone and p-toluhydroquinone by neptunium(VI) in aqueous perchlorate media journal July 1973
Surface catalysis of uranium(VI) reduction by iron(II) journal October 1999
Reduction of Uranium(VI) by Soluble Iron(II) Conforms with Thermodynamic Predictions journal June 2011
Reduction of U(VI) by Fe(II) during the Fe(II)-Accelerated Transformation of Ferrihydrite journal July 2014
Chemical Reduction of U(VI) by Fe(II) at the Solid−Water Interface Using Natural and Synthetic Fe(III) Oxides journal August 2005
Abiotic U(VI) reduction by aqueous sulfide journal November 2014
Kinetics of reduction of plutonium(VI) and neptunium(VI) by sulfide in neutral and alkaline solutions journal April 1986
Uranium Immobilization by Sulfate-Reducing Biofilms journal April 2004
Kinetics of Uranium(VI) Reduction by Hydrogen Sulfide in Anoxic Aqueous Systems journal August 2006
Adhesion of Paenibacillus polymyxa on chalcopyrite and pyrite: surface thermodynamics and extended DLVO theory journal May 2003
Role of magnesium-bearing silicates in the flotation of pyrite in the presence of serpentine slimes journal June 2018
Uranium(VI) interaction with pyrite (FeS 2 ): Chemical and spectroscopic studies journal November 2006
A Theoretical Study of the Inner-Sphere Disproportionation Reaction Mechanism of the Pentavalent Actinyl Ions journal August 2007
Catalytic Cycles for the Reduction of [UO 2 ] 2+ by Cytochrome c 7 Proteins Proposed from DFT Calculations journal April 2008
Quantum Chemical Calculations of Reduction Potentials of AnO 2 2+ /AnO 2 + (An = U, Np, Pu, Am) and Fe 3+ /Fe 2+ Couples journal July 2006
Reduction of Uranyl(VI) by Iron(II) in Solutions:  An Ab Initio Study journal January 2003
Electron Transfer Pathways Facilitating U(VI) Reduction by Fe(II) on Al- vs Fe-Oxides journal September 2017
A first principles investigation of electron transfer between Fe(II) and U(VI) on insulating Al- vs. semiconducting Fe-oxide surfaces via the proximity effect journal January 2017
An experimental and ab initio study on the abiotic reduction of uranyl by ferrous iron journal May 2015
Influence of the goethite (α-FeOOH) surface on the stability of distorted PuO 2 and PuO 2–x phases journal August 2016
Resolving the kinetics of individual aqueous reaction steps of actinyl (AnO2+ and AnO22+; An=U, Np, and Pu) tricarbonate complexes with ferrous iron and hydrogen sulfide from first principles journal March 2020
Determining the kinetics of discrete aqueous redox reaction sub-steps using computational methods: Application to reactions of plutonyl (PuO 2 +/2+ ) with Fe 2+ , Fe 3+ , and hydroxyl radical (•OH) journal November 2018
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model journal March 1998
Voltammetry of Quinones in Unbuffered Aqueous Solution: Reassessing the Roles of Proton Transfer and Hydrogen Bonding in the Aqueous Electrochemistry of Quinones journal October 2007
Role of Quinones in Electron Transfer of PQQ–Glucose Dehydrogenase Anodes—Mediation or Orientation Effect journal June 2015
Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution journal July 2006
Self-Consistent Reaction Field Calculations of Aqueous Al 3+ , Fe 3+ , and Si 4+ :  Calculated Aqueous-Phase Deprotonation Energies Correlated with Experimental ln( K a ) and p K a journal September 2001
Isolation of the polysulfide complex [(UO2)(S2)3]4− from the in situ formation and subsequent reaction of uranyl cations in molten alkali metal polysulfide salts journal September 1997
The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data journal October 1998
The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(ii) containing proteins and mineral surfaces, probed by DFT calculations journal January 2011
Theoretical Studies of the Properties and Solution Chemistry of AnO 2 2+ and AnO 2 + Aquo Complexes for An = U, Np, and Pu journal July 2000
Reduction Behavior of the Early Actinyl Ions in Aqueous Solution journal November 1999
Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species journal August 2009
Proximity effects on semiconducting mineral surfaces II: journal March 2003

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