Binding of radionuclides and surrogate to 18-crown-6 ether by density functional theory

Liu, Yuan; Ta, An T.; Park, Kyoung Chul; Hu, Shenyang; Shustova, Natalia B.; Phillpot, Simon R.

doi:10.1016/j.micromeso.2023.112882

Title: Binding of radionuclides and surrogate to 18-crown-6 ether by density functional theory

Journal Article · 01 November 2023 · Microporous and Mesoporous Materials

DOI: https://doi.org/10.1016/j.micromeso.2023.112882 · OSTI ID:2246612

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Univ. of Florida, Gainesville, FL (United States)
Univ. of South Carolina, Columbia, SC (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

For this work, we use density functional theory to investigate the interactions of cerium, americium, and curium cations with crown ethers. Our calculations reveal that the modeled structure of cerium integrated within the crown ether is in good agreement with experimental data, with the negative binding energy indicating that capturing the cerium nitrates is thermodynamically favorable. Our results demonstrate that crown ethers can also bind americium and curium, providing insights into the potential applications of crown ether in radionuclide sequestration. Finally, we explore the impact of the skeleton modification of different crown ethers through by substitution of nitrogen atoms in the core of the crown ether for oxygen atoms and find that this structural modification significantly increases the radionuclide binding energies. These findings provide insights on the potential for the use of organic linkers such as crown ethers to address the urgent needs in radionuclide sequestration, separation and sensing.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

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

Grant/Contract Number:: AC05-76RL01830; SC0016574

OSTI ID:: 2246612

Report Number(s):: PNNL-SA--192386

Journal Information:: Microporous and Mesoporous Materials, Journal Name: Microporous and Mesoporous Materials Vol. 364; ISSN 1387-1811

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (62)

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Aqueous Complexes for Efficient Size-based Separation of Americium from Curium Jensen, Mark P.; Chiarizia, Renato; Shkrob, Ilya A. Inorganic Chemistry, Vol. 53, Issue 12 https://doi.org/10.1021/ic500244p	journal	May 2014
Capture Instead of Release: Defect-Modulated Radionuclide Leaching Kinetics in Metal–Organic Frameworks Park, Kyoung Chul; Martin, Corey R.; Leith, Gabrielle A. Journal of the American Chemical Society, Vol. 144, Issue 35 https://doi.org/10.1021/jacs.2c06905	journal	August 2022
Electronic, mechanical, and thermodynamic properties of americium dioxide Lu, Yong; Yang, Yu; Zheng, Fawei Journal of Nuclear Materials, Vol. 441, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.06.043	journal	October 2013
Development and outlook of advanced nuclear energy technology Zhan, Liu; Bo, Yang; Lin, Tian Energy Strategy Reviews, Vol. 34 https://doi.org/10.1016/j.esr.2021.100630	journal	March 2021
Stabilization of Plutonium(V) Within a Crown Ether Inclusion Complex Wang, Yaxing; Hu, Shu-Xian; Cheng, Liwei CCS Chemistry, Vol. 2, Issue 4 https://doi.org/10.31635/ccschem.020.202000152	journal	August 2020
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Conductometric Studies on Cation-Crown Ether Complexes: A Review Christy, Francis A.; Shrivastav, Pranav S. Critical Reviews in Analytical Chemistry, Vol. 41, Issue 3 https://doi.org/10.1080/10408347.2011.589284	journal	July 2011
Theoretical Study of the Substituent and Nitrogen Number Effects on the Uranium Binding Selectivity of Crown Ethers Hadisaputra, Saprizal; Purwoko, Agus Abhi; Armunanto, Ria Acta Chimica Asiana, Vol. 3, Issue 1 https://doi.org/10.29303/aca.v3i1.30	journal	February 2020
Structural and Bonding Analysis in Monomeric Actinide(IV) Oxalate from Th(IV) to Pu(IV): Comparison with the An(IV) Nitrate Series Tamain, Christelle; Autillo, Matthieu; Guillaumont, Dominique Inorganic Chemistry, Vol. 61, Issue 31 https://doi.org/10.1021/acs.inorgchem.2c01674	journal	July 2022
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria Castleton, C. W. M.; Kullgren, J.; Hermansson, K. The Journal of Chemical Physics, Vol. 127, Issue 24 https://doi.org/10.1063/1.2800015	journal	December 2007
Metal organic framework (La-PDA) as an effective adsorbent for the removal of uranium(VI) from aqueous solution Tian, Kun; Zhuang, Shuting; Wu, Jinling Radiochimica Acta, Vol. 108, Issue 3 https://doi.org/10.1515/ract-2019-3145	journal	July 2019
Theoretical Probing of Size-Selective Crown Ether Macrocycle Ligands for Transplutonium Element Separation Liu, Yang; Wang, Cong-Zhi; Wu, Qun-Yan Inorganic Chemistry, Vol. 61, Issue 10 https://doi.org/10.1021/acs.inorgchem.1c03853	journal	March 2022
Evaluation of Chemical Bonding in Actinyl(VI/V) Oxo-Crown-Ether Complexes for Actinide Series from Uranium to Curium Zhang, Peng; Wang, Ya-Xing; Zhang, Ping Inorganic Chemistry, Vol. 59, Issue 17 https://doi.org/10.1021/acs.inorgchem.0c00535	journal	August 2020
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
1,4,7,10,13,16-Hexaoxacyclooctadecane: crystal structure at 100 K Maverick, E.; Seiler, P.; Schweizer, W. B. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 3 https://doi.org/10.1107/S0567740880003937	journal	March 1980
Assessing the accuracy of the van der Waals density functionals for rare-gas and small molecular systems Callsen, Martin; Hamada, Ikutaro Physical Review B, Vol. 91, Issue 19 https://doi.org/10.1103/PhysRevB.91.195103	journal	May 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
f‐block MOFs: A Pathway to Heterometallic Transuranics Park, Kyoung Chul; Kittikhunnatham, Preecha; Lim, Jaewoong Angewandte Chemie International Edition, Vol. 62, Issue 5 https://doi.org/10.1002/anie.202216349	journal	December 2022
Zeolitic imidazolate framework-based nanomaterials for the capture of heavy metal ions and radionuclides: A review Liu, Yue; Pang, Hongwei; Wang, Xiangxue Chemical Engineering Journal, Vol. 406 https://doi.org/10.1016/j.cej.2020.127139	journal	February 2021
Importance of Counteranions on the Hydration Structure of the Curium Ion Atta-Fynn, Raymond; Bylaska, Eric J.; de Jong, Wibe A. The Journal of Physical Chemistry Letters, Vol. 4, Issue 13 https://doi.org/10.1021/jz400887a	journal	June 2013
Hierarchical Materials as Tailored Nuclear Waste Forms: A Perspective zur Loye, Hans-Conrad; Besmann, Theodore; Amoroso, Jake Chemistry of Materials, Vol. 30, Issue 14 https://doi.org/10.1021/acs.chemmater.8b00766	journal	June 2018
Synthesis and Characterizations of a Plutonium(III) Crown Ether Inclusion Complex Li, Kai; Hu, Shuxian; Zou, Qing Inorganic Chemistry, Vol. 60, Issue 12 https://doi.org/10.1021/acs.inorgchem.1c00886	journal	May 2021
Assorted functionality-appended UiO-66-NH₂ for highly efficient uranium(vi) sorption at acidic/neutral/basic pH Tripathi, Sarita; Sreenivasulu, B.; Suresh, A. RSC Advances, Vol. 10, Issue 25 https://doi.org/10.1039/D0RA00410C	journal	January 2020
ELF: The Electron Localization Function Savin, Andreas; Nesper, Reinhard; Wengert, Steffen Angewandte Chemie International Edition in English, Vol. 36, Issue 17 https://doi.org/10.1002/anie.199718081	journal	September 1997
Accurate and efficient algorithm for Bader charge integration Yu, Min; Trinkle, Dallas R. The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3553716	journal	February 2011
Toxicity of Radionuclides in Determining Harmful Effects on Humans and Environment Iryna, Poliakova Journal of Environmental Science and Public Health, Vol. 01, Issue 02 https://doi.org/10.26502/jesph.96120011	journal	January 2017
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Distinguishing between chemical bonding and physical binding using electron localization function (ELF) Koumpouras, Konstantinos; Larsson, J. Andreas Journal of Physics: Condensed Matter, Vol. 32, Issue 31 https://doi.org/10.1088/1361-648X/ab7fd8	journal	May 2020
Local Structure in Americium and Californium Hexacyanoferrates - Comparison with Their Lanthanide Analogues Dupouy, Gaelle; Bonhoure, Isabelle; Conradson, Steven D. European Journal of Inorganic Chemistry, Vol. 2011, Issue 10 https://doi.org/10.1002/ejic.201001004	journal	February 2011
DFT study on the electronic structure and chemical state of Americium in an (Am,U) mixed oxide Suzuki, Chikashi; Nishi, Tsuyoshi; Nakada, Masami Journal of Physics and Chemistry of Solids, Vol. 74, Issue 12 https://doi.org/10.1016/j.jpcs.2013.07.006	journal	December 2013
Mechanism of Water Splitting on Gadolinium-Doped CeO₂(111): A DFT + U Study Wu, Tiantian; Deng, Qingming; Hansen, Heine Anton The Journal of Physical Chemistry C, Vol. 123, Issue 9 https://doi.org/10.1021/acs.jpcc.8b12037	journal	February 2019
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code Wang, Vei; Xu, Nan; Liu, Jin-Cheng Computer Physics Communications, Vol. 267 https://doi.org/10.1016/j.cpc.2021.108033	journal	October 2021
CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations Huang, Min; Fabris, Stefano The Journal of Physical Chemistry C, Vol. 112, Issue 23 https://doi.org/10.1021/jp709898r	journal	May 2008
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Solution of Schrödinger’s equation for large systems Teter, Michael P.; Payne, Michael C.; Allan, Douglas C. Physical Review B, Vol. 40, Issue 18 https://doi.org/10.1103/PhysRevB.40.12255	journal	December 1989
Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations Hou, Ling; Li, Wei-Dong; Wang, Fangwei Physical Review B, Vol. 96, Issue 23 https://doi.org/10.1103/PhysRevB.96.235137	journal	December 2017
Zeolitic Imidazolate Framework-67: A promising candidate for recovery of uranium (VI) from seawater Su, Shouzheng; Che, Rong; Liu, Qi Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 547 https://doi.org/10.1016/j.colsurfa.2018.03.042	journal	June 2018
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Complexation of Actinide(III) and Lanthanide(III) with H ₄ TPAEN for a Separation of Americium from Curium and Lanthanides Boubals, Nathalie; Wagner, Christoph; Dumas, Thomas Inorganic Chemistry, Vol. 56, Issue 14 https://doi.org/10.1021/acs.inorgchem.7b00603	journal	June 2017
Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations Zhan, Chang-Guo; Dixon, David A. The Journal of Physical Chemistry A, Vol. 105, Issue 51 https://doi.org/10.1021/jp012536s	journal	December 2001
Flux Growth of [NaK ₆ F][(UO ₂ ) ₃ (Si ₂ O ₇ ) ₂ ] and [KK ₆ Cl][(UO ₂ ) ₃ (Si ₂ O ₇ ) ₂ ]: The Effect of Surface Area to Volume Ratios on Reaction Products Morrison, Gregory; zur Loye, Hans-Conrad Crystal Growth & Design, Vol. 16, Issue 3 https://doi.org/10.1021/acs.cgd.5b01408	journal	January 2016
Computational Study of Actinyl Ion Complexation with Dipyriamethyrin Macrocyclic Ligands Varathan, Elumalai; Gao, Yang; Schreckenbach, Georg The Journal of Physical Chemistry A, Vol. 125, Issue 4 https://doi.org/10.1021/acs.jpca.0c08760	journal	January 2021
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Crown Ethers: Sensors for Ions and Molecular Scaffolds for Materials and Biological Models Gokel, George W.; Leevy, W. Matthew; Weber, Michelle E. Chemical Reviews, Vol. 104, Issue 5 https://doi.org/10.1021/cr020080k	journal	May 2004
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Implicit self-consistent electrolyte model in plane-wave density-functional theory Mathew, Kiran; Kolluru, V. S. Chaitanya; Mula, Srinidhi The Journal of Chemical Physics, Vol. 151, Issue 23 https://doi.org/10.1063/1.5132354	journal	December 2019
Self-consistent calculations of the energy bands and bonding properties of B 12 C 3 Bylander, D. M.; Kleinman, Leonard; Lee, Seongbok Physical Review B, Vol. 42, Issue 2 https://doi.org/10.1103/PhysRevB.42.1394	journal	July 1990
Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO ₂ (18-crown-6)] ^{n +} , An = U, Np, Pu and n = 1, 2: A Relativistic Density Functional Study Shamov, Grigory A.; Schreckenbach, Georg; Martin, Richard L. Inorganic Chemistry, Vol. 47, Issue 5 https://doi.org/10.1021/ic7015403	journal	March 2008
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865107	journal	February 2014
Evaluation of two aza-crown ether-based multiple diglycolamide-containing ligands for complexation with the tetravalent actinide ions Np⁴⁺ and Pu⁴⁺: extraction and DFT studies Ansari, Seraj A.; Bhattacharyya, Arunasis; Mohapatra, Prasanta K. RSC Advances, Vol. 9, Issue 55 https://doi.org/10.1039/C9RA05977F	journal	January 2019
Coordination Chemistry of Actinide Nitrates with Cyclic Amide Derivatives for the Development of the Nuclear Fuel Materials Selective Precipitation (NUMAP) Reprocessing Method Takao, Koichiro; Ikeda, Yasuhisa European Journal of Inorganic Chemistry, Vol. 2020, Issue 36 https://doi.org/10.1002/ejic.202000504	journal	August 2020
Synthesis, Complexation, and Membrane Transport Studies of 1,3-Alternate Calix[4]arene-crown-6 Conformers: A New Class of Cesium Selective Ionophores Casnati, Alessandro; Pochini, Andrea; Ungaro, Rocco Journal of the American Chemical Society, Vol. 117, Issue 10 https://doi.org/10.1021/ja00115a012	journal	March 1995
Radionuclide exposure in animals and the public health implications Olobatoke, Roseline Yemisi; Mathuthu, Manny TURKISH JOURNAL OF VETERINARY AND ANIMAL SCIENCES, Vol. 39 https://doi.org/10.3906/vet-1502-85	journal	January 2015
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1 − x Co x alloys Steiner, Soner; Khmelevskyi, Sergii; Marsmann, Martijn Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/PhysRevB.93.224425	journal	June 2016
Crown ether complexes of actinyls: a computational assessment of AnO ₂ (15-crown-5) ²⁺ (An = U, Np, Pu, Am, Cm) Hu, Shu-Xian; Li, Wan-Lu; Dong, Liang Dalton Transactions, Vol. 46, Issue 36 https://doi.org/10.1039/C7DT02825C	journal	January 2017
Crown ether complexes of actinide elements an X-ray study of the conformational change of the crown ether within the UO2(NO3)2(H2O)2(18-crown-6) molecule Bombieri, G.; De Paoli, G.; Immirzi, A. Journal of Inorganic and Nuclear Chemistry, Vol. 40, Issue 5 https://doi.org/10.1016/0022-1902(78)80154-7	journal	January 1978

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36 MATERIALS SCIENCE
crown ether
radionuclides
density functional theory

Title: Binding of radionuclides and surrogate to 18-crown-6 ether by density functional theory

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