Computational Electrochemistry Study of Derivatives of Anthraquinone and Phenanthraquinone Analogues

the Substitution Effect

Zhen Wang, Anyang Li, Lei Gou, Jingzheng Ren, Gaohong Zhai

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

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Resumé

The substituent effect on fused heteroaromatic anthraquinone and phenanthraquinone are investigated by density functional calculations to determine some guidelines for designing potential cathode materials for rechargeable Li-ion batteries. The calculated redox potentials of the quinone derivatives change monotonically with increasing number of substitutions. Full substitution with electron-withdrawing groups brings the highest redox potential; however, mono-substitution results in the largest mass energy density. Carbonyl groups are the most favorable active Li-binding sites; moreover, intramolecular lithium bonds can be formed between Li atoms and electronegative atoms from the substituent groups. The lithium bonds increase the redox potential by improving the thermodynamic stabilization of the lithiation derivatives. Furthermore, the calculation of nucleus-independent chemical shift indicates that the derivatives with Li-bound carbonyl groups are more stable than the bare derivatives.
OriginalsprogEngelsk
TidsskriftRSC Advances
Vol/bind6
Udgave nummer92
Sider (fra-til)89827-89835
ISSN2046-2069
DOI
StatusUdgivet - 2016

Fingeraftryk

Anthraquinones
Electrochemistry
Substitution reactions
Derivatives
Lithium
Atoms
Chemical shift
Binding sites
Density functional theory
Cathodes
Stabilization
Binding Sites
Thermodynamics
Electrons
Oxidation-Reduction

Citer dette

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title = "Computational Electrochemistry Study of Derivatives of Anthraquinone and Phenanthraquinone Analogues: the Substitution Effect",
abstract = "The substituent effect on fused heteroaromatic anthraquinone and phenanthraquinone are investigated by density functional calculations to determine some guidelines for designing potential cathode materials for rechargeable Li-ion batteries. The calculated redox potentials of the quinone derivatives change monotonically with increasing number of substitutions. Full substitution with electron-withdrawing groups brings the highest redox potential; however, mono-substitution results in the largest mass energy density. Carbonyl groups are the most favorable active Li-binding sites; moreover, intramolecular lithium bonds can be formed between Li atoms and electronegative atoms from the substituent groups. The lithium bonds increase the redox potential by improving the thermodynamic stabilization of the lithiation derivatives. Furthermore, the calculation of nucleus-independent chemical shift indicates that the derivatives with Li-bound carbonyl groups are more stable than the bare derivatives.",
author = "Zhen Wang and Anyang Li and Lei Gou and Jingzheng Ren and Gaohong Zhai",
year = "2016",
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Computational Electrochemistry Study of Derivatives of Anthraquinone and Phenanthraquinone Analogues : the Substitution Effect. / Wang, Zhen; Li, Anyang; Gou, Lei; Ren, Jingzheng; Zhai, Gaohong.

I: RSC Advances, Bind 6, Nr. 92, 2016, s. 89827-89835.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Computational Electrochemistry Study of Derivatives of Anthraquinone and Phenanthraquinone Analogues

T2 - the Substitution Effect

AU - Wang, Zhen

AU - Li, Anyang

AU - Gou, Lei

AU - Ren, Jingzheng

AU - Zhai, Gaohong

PY - 2016

Y1 - 2016

N2 - The substituent effect on fused heteroaromatic anthraquinone and phenanthraquinone are investigated by density functional calculations to determine some guidelines for designing potential cathode materials for rechargeable Li-ion batteries. The calculated redox potentials of the quinone derivatives change monotonically with increasing number of substitutions. Full substitution with electron-withdrawing groups brings the highest redox potential; however, mono-substitution results in the largest mass energy density. Carbonyl groups are the most favorable active Li-binding sites; moreover, intramolecular lithium bonds can be formed between Li atoms and electronegative atoms from the substituent groups. The lithium bonds increase the redox potential by improving the thermodynamic stabilization of the lithiation derivatives. Furthermore, the calculation of nucleus-independent chemical shift indicates that the derivatives with Li-bound carbonyl groups are more stable than the bare derivatives.

AB - The substituent effect on fused heteroaromatic anthraquinone and phenanthraquinone are investigated by density functional calculations to determine some guidelines for designing potential cathode materials for rechargeable Li-ion batteries. The calculated redox potentials of the quinone derivatives change monotonically with increasing number of substitutions. Full substitution with electron-withdrawing groups brings the highest redox potential; however, mono-substitution results in the largest mass energy density. Carbonyl groups are the most favorable active Li-binding sites; moreover, intramolecular lithium bonds can be formed between Li atoms and electronegative atoms from the substituent groups. The lithium bonds increase the redox potential by improving the thermodynamic stabilization of the lithiation derivatives. Furthermore, the calculation of nucleus-independent chemical shift indicates that the derivatives with Li-bound carbonyl groups are more stable than the bare derivatives.

U2 - 10.1039/C6RA19128B

DO - 10.1039/C6RA19128B

M3 - Journal article

VL - 6

SP - 89827

EP - 89835

JO - R S C Advances

JF - R S C Advances

SN - 2046-2069

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