Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study
Literature Information
Erlendur Jónsson, Patrik Johansson
The electrochemical stability vs. oxidation is a crucial property of anions in order to be suitable as components in lithium-ion batteries. Here the applicability of a number of computational approaches and methods to assess this property, employing a wide selection of DFT functionals, has been studied using the CCSD(T)/CBS method as the reference. In all, the vertical anion oxidation potential, ΔEv, is a fair way to calculate the stability vs. oxidation, however, a functional of at least hybrid quality is recommended. In addition, the chemical hardness, η, is identified as a novel approach to calculate the stability vs. oxidation.
Related Literature
A theoretical study of the potential energy surfaces for the double proton transfer reaction of model DNA base pairs
Chaozheng Li, Yonggang Yang, Donglin Li, Yufang Liu
DOI: 10.1039/C6CP07716A
Correlated/non-correlated ion dynamics of charge-neutral ion couples: the origin of ionicity in ionic liquids
G. W. Driver, Y. Huang, A. Laaksonen, T. Sparrman, Y.-L. Wang, P.-O. Westlund
DOI: 10.1039/C6CP05801A
Prediction of a novel 10-fold gold coordinated structure in AuIn2 above 10 GPa
P. Modak, Ashok K. Verma
DOI: 10.1039/C6CP07805B
Fast and accurate MAS–DNP simulations of large spin ensembles
Shimon Vega
DOI: 10.1039/C6CP07881H
Structural and magneto-electronic properties and electric field-mediated effects for transition metal-terminated zigzag h-BN nanoribbons
J. Liu, Z. H. Zhang, P. F. Yuan, Z. Q. Fan
DOI: 10.1039/C6CP06909F
Comparative study of the intermolecular dynamics of imidazolium-based ionic liquids with linear and branched alkyl chains: OHD-RIKES measurements
Lianjie Xue, Fehmi Bardak, George Tamas, Edward L. Quitevis
DOI: 10.1039/C6CP08263G
Ligand non-innocence and strong correlation in manganese superoxide dismutase mimics
Alexandra R. McIsaac, David A. Mazziotti
DOI: 10.1039/C6CP07563K
The crucial role of Mn spiral spin order in stabilizing the Dy–Mn exchange striction in multiferroic DyMnO3
H. W. Wang, C. L. Li, S. L. Yuan, J. F. Wang, C. L. Lu, J.-M. Liu
DOI: 10.1039/C6CP06369A
Cyclopentadithiophene organic core in small molecule organic solar cells: morphological control of carrier recombination
Rocío Domínguez, Núria F. Montcada, Pilar de la Cruz, Fernando Langa
DOI: 10.1039/C6CP08166E
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

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.











![1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure](https://static.chemtradehub.com/structs/57-/57-96-5-efcc.webp)


