Energetics of Ce and Pu incorporation into zirconolite waste-forms

Literature Information

Publication Date 2011-06-21
DOI 10.1039/C0CP01478H
Impact Factor 3.676
Authors

M. Gilbert, J. H. Harding


View Original

Abstract

The General Utility Lattice Program (GULP) has been used to model the zirconolite lattice, calculate the energies of substituting Ce3+, Ce4+, Pu3+, Pu4+ and Fe3+ into the lattice both as single and multi-defect systems and model the formation of Ce3+, Ce4+, Pu3+ and Pu4+ doped zirconolite lattices. These results have been compared against experimental observations, with particular emphasis on those Ce containing solid solutions that exhibit Ce3+/Ce4+ mixed valence characteristics. It is found that the Ce3+/Ce4+ mixed valence is as a result of reduction within the lattice, with the Ce3+ being stabilised on the Ca site, and that this behaviour would not be expected for the corresponding Pu solid solutions.

Related Literature

The dynamic crossover in dielectric relaxation behavior of ice Ih

Ivan Popov, Alexander Puzenko, Airat Khamzin, Yuri Feldman

2014-11-19 Paper

DOI: 10.1039/C4CP04271A

XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

Roberto Verucchi, Luca Pasquali, Angelo Giglia, Giovanna Fronzoni, Mauro Sambi, Giulia Mangione

2014-11-27 Paper

DOI: 10.1039/C4CP03958K

Surface mediated chiral interactions between cyclodextrins and propranolol enantiomers: a SERS and DFT study

Rares Stiufiuc, Cristian Iacovita, Gabriela Stiufiuc, Ede Bodoki, Vasile Chis, Constantin M. Lucaciu

2014-11-17 Paper

DOI: 10.1039/C4CP03413A

IR spectroscopy of pyridine–water structures in helium nanodroplets

Melanie Letzner, Torsten Endres, Gerhard Schwaab, Martina Havenith

2014-03-10 Paper

DOI: 10.1039/C3CP55284E

Electrochemical studies of decamethylferrocene in supercritical carbon dioxide mixtures

Jack A. Branch, David A. Cook, Philip N. Bartlett

2014-11-12 Paper

DOI: 10.1039/C4CP04545A

A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline

Junsheng Chen, Yanling Cui, Jing Wang, Lixin Xia, Yumei Dai

2014-11-17 Paper

DOI: 10.1039/C4CP04135F

Structural transformation of confined iodine in the elliptical channels of AlPO4-11 crystals under high pressure

Shuanglong Chen, Mingguang Yao, Ye Yuan, Fengxian Ma, Zhaodong Liu, Ran Liu, Wen Cui, Xue Yang, Bo Liu, Bo Zou, Tian Cui, Bingbing Liu

2014-02-26 Paper

DOI: 10.1039/C3CP55164D

Controlling the window size in mesoporous SBA-16

L. Qin, Y. Sakamoto, M. W. Anderson

2014-05-19 Paper

DOI: 10.1039/C4CP00343H

Excited states of multiply-charged anions probed by photoelectron imaging: riding the repulsive Coulomb barrier

Jan R. R. Verlet, Daniel A. Horke, Adam S. Chatterley

2014-06-18 Perspective

DOI: 10.1039/C4CP01667J

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.