Reaction of CO2 with UO3 Nanoclusters

Flores, Luis A.; Murphy, Julia G.; Copeland, William B.; Dixon, David A.

doi:10.1021/acs.jpca.7b09107

Title: Reaction of CO₂ with UO₃ Nanoclusters

Abstract

Adsorption of CO₂ to uranium oxide, (UO₃)_n, clusters was modeled using density functional theory (DFT) and coupled cluster theory (CCSD(T)). Geometries and reaction energies were indicated for carbonate formation (chemisorption) and Lewis acid–base addition of CO₂ (physisorption) to these (UO₃)_n clusters. Chemisorption of multiple CO₂ moieties was also modeled for dimer and trimer clusters. Physisorption and chemisorption were both predicted to be thermodynamically allowed for (UO₃)_n clusters, with chemisorption being more thermodynamically favorable than physisorption. The most energetically favored (UO₃)₃(CO₂)_m clusters contain tridentate carbonates, which is consistent with solid-state and solution structures for uranyl carbonates. The calculations show that CO₂ exposure is bound to convert (UO₃)_n to uranyl carbonates.

Authors:

Flores, Luis A. ^[1]; Murphy, Julia G. ^[1]; Copeland, William B. ^[1];

^[1]

Univ. of Alabama, Tuscaloosa, AL (United States)

Publication Date:: Fri Oct 13 00:00:00 EDT 2017

Research Org.:: Georgia Inst. of Technology, Atlanta, GA (United States). Energy Frontier Research Center (EFRC) Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1470291

Grant/Contract Number:: SC0012577

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Volume: 121; Journal Issue: 44; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Flores, Luis A., Murphy, Julia G., Copeland, William B., and Dixon, David A. Reaction of CO2 with UO3 Nanoclusters.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpca.7b09107.

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                    Flores, Luis A., Murphy, Julia G., Copeland, William B., & Dixon, David A. Reaction of CO2 with UO3 Nanoclusters.  United States.  https://doi.org/10.1021/acs.jpca.7b09107

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                    Flores, Luis A., Murphy, Julia G., Copeland, William B., and Dixon, David A. Fri .  
"Reaction of CO2 with UO3 Nanoclusters".  United States.  https://doi.org/10.1021/acs.jpca.7b09107.  https://www.osti.gov/servlets/purl/1470291.

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@article{osti_1470291,

  title        = {Reaction of CO2 with UO3 Nanoclusters},

  author       = {Flores, Luis A. and Murphy, Julia G. and Copeland, William B. and Dixon, David A.},

  abstractNote = {Adsorption of CO2 to uranium oxide, (UO3)n, clusters was modeled using density functional theory (DFT) and coupled cluster theory (CCSD(T)). Geometries and reaction energies were indicated for carbonate formation (chemisorption) and Lewis acid–base addition of CO2 (physisorption) to these (UO3)n clusters. Chemisorption of multiple CO2 moieties was also modeled for dimer and trimer clusters. Physisorption and chemisorption were both predicted to be thermodynamically allowed for (UO3)n clusters, with chemisorption being more thermodynamically favorable than physisorption. The most energetically favored (UO3)3(CO2)m clusters contain tridentate carbonates, which is consistent with solid-state and solution structures for uranyl carbonates. The calculations show that CO2 exposure is bound to convert (UO3)n to uranyl carbonates.},

  doi          = {10.1021/acs.jpca.7b09107},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = 44,

  volume       = 121,

  place        = {United States},

  year         = {Fri Oct 13 00:00:00 EDT 2017},

  month        = {Fri Oct 13 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study: Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study
journal, November 2019

Gray, Andrew; Chiorescu, Ion; Krüger, Sven
European Journal of Inorganic Chemistry, Vol. 2019, Issue 42
DOI: 10.1002/ejic.201900759

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Title: Reaction of CO2 with UO3 Nanoclusters

Abstract

Citation Formats

A review of the oxidation of uranium dioxide at temperatures below 400°C journal, April 1998

Crystal Structure of Rutherfordine, UO2CO3 journal, April 1955

The crystal structure of Liebigite, Ca2UO2(CO3)3�?11H2O journal, January 1982

The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].xH2O (x≃5.6) journal, August 1981

Multinuclear NMR, Raman, EXAFS, and X-ray diffraction studies of uranyl carbonate complexes in near-neutral aqueous solution. X-ray structure of [C(NH2)3]6[(UO2)3(CO3)6].cntdot.6.5H2O journal, September 1995

Ab Initio Investigation of the UO 3 Polymorphs: Structural Properties and Thermodynamic Stability journal, November 2014

Determination of the Insulation Gap of Uranium Oxides by Spectroscopic Ellipsometry and Density Functional Theory journal, August 2013

Bonding trends across the series of tricarbonato-actinyl anions [(AnO 2 )(CO 3 ) 3 ] 4− (An = U–Cm): the plutonium turn journal, January 2017

Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate journal, July 2014

Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials † journal, December 2005

Oxidation, Reduction, and Condensation of Alcohols over (MO 3 ) 3 (M = Mo, W) Nanoclusters journal, September 2014

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Acid Gas Adsorption on Metal–Organic Framework Nanosheets as a Model of an “All-Surface” Material journal, February 2017

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials journal, January 2003

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal, February 1982

A fifth-order perturbation comparison of electron correlation theories journal, May 1989

Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients journal, June 1993

Coupled-cluster theory in quantum chemistry journal, February 2007

Correlation consistent basis sets for actinides. I. The Th and U atoms journal, February 2015

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction journal, May 1994

Molpro: a general-purpose quantum chemistry program package: Molpro journal, July 2011

The Thermodynamic Properties of the f -Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides journal, March 2014

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint journal, September 1988

NBO 6.0 : Natural bond orbital analysis program journal, March 2013

Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study: Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study journal, November 2019

Title: Reaction of CO₂ with UO₃ Nanoclusters

A review of the oxidation of uranium dioxide at temperatures below 400°C
journal, April 1998

Crystal Structure of Rutherfordine, UO2CO3
journal, April 1955

The crystal structure of Liebigite, Ca2UO2(CO3)3�?11H2O
journal, January 1982

The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].xH2O (x≃5.6)
journal, August 1981

Multinuclear NMR, Raman, EXAFS, and X-ray diffraction studies of uranyl carbonate complexes in near-neutral aqueous solution. X-ray structure of [C(NH2)3]6[(UO2)3(CO3)6].cntdot.6.5H2O
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Ab Initio Investigation of the UO ₃ Polymorphs: Structural Properties and Thermodynamic Stability
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Oxidation, Reduction, and Condensation of Alcohols over (MO ₃ ) ₃ (M = Mo, W) Nanoclusters
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Ethanol Conversion on Cyclic (MO ₃ ) ₃ (M = Mo, W) Clusters
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Computational Study of the Hydrolysis Reactions of the Ground and First Excited Triplet States of Small TiO ₂ Nanoclusters
journal, April 2011

Computational Study of the Hydrolysis Reactions of Small MO ₂ (M = Zr and Hf) Nanoclusters with Water
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Acid Gas Adsorption on Metal–Organic Framework Nanosheets as a Model of an “All-Surface” Material
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Density‐functional thermochemistry. III. The role of exact exchange
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
journal, January 2003

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989

Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
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Coupled-cluster theory in quantum chemistry
journal, February 2007

Correlation consistent basis sets for actinides. I. The Th and U atoms
journal, February 2015

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H ₂ →H ₂ +H reaction
journal, May 1994

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

The Thermodynamic Properties of the f -Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides
journal, March 2014

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
journal, September 1988

NBO 6.0 : Natural bond orbital analysis program
journal, March 2013

Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study: Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study
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