Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application

Rafael B. Araujo, Amitava Banerjee, Puspamitra Panigrahi, Li Yang, Maria Strømme, Martin Sjödin, C. Moyses Araujo, Rajeev Ahuja

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Organic compounds evolve as a promising alternative to currently used inorganic materials in rechargeable batteries due to their low-cost, environmental friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of the density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, and π bonds, as well as carboxyl groups on the formal potential, have been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.

Original languageEnglish
Pages (from-to)4430-4454
Number of pages25
JournalJournal of Materials Chemistry A
Volume5
Issue number9
DOIs
Publication statusPublished - 2017
Externally publishedYes

Fingerprint

Molecules
Conducting polymers
Organic compounds
Polymers
Thiophenes
Secondary batteries
Thiophene
Density functional theory
Solubility
Electrodes
Oxidation-Reduction
Costs
Experiments

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

Cite this

Araujo, R. B., Banerjee, A., Panigrahi, P., Yang, L., Strømme, M., Sjödin, M., ... Ahuja, R. (2017). Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application. Journal of Materials Chemistry A, 5(9), 4430-4454. https://doi.org/10.1039/c6ta09760j

Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application. / Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra; Yang, Li; Strømme, Maria; Sjödin, Martin; Araujo, C. Moyses; Ahuja, Rajeev.

In: Journal of Materials Chemistry A, Vol. 5, No. 9, 2017, p. 4430-4454.

Research output: Contribution to journalArticle

Araujo, RB, Banerjee, A, Panigrahi, P, Yang, L, Strømme, M, Sjödin, M, Araujo, CM & Ahuja, R 2017, 'Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application', Journal of Materials Chemistry A, vol. 5, no. 9, pp. 4430-4454. https://doi.org/10.1039/c6ta09760j
Araujo, Rafael B. ; Banerjee, Amitava ; Panigrahi, Puspamitra ; Yang, Li ; Strømme, Maria ; Sjödin, Martin ; Araujo, C. Moyses ; Ahuja, Rajeev. / Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application. In: Journal of Materials Chemistry A. 2017 ; Vol. 5, No. 9. pp. 4430-4454.
@article{4ad775ad0eb649199e4ceab67d9d67ab,
title = "Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application",
abstract = "Organic compounds evolve as a promising alternative to currently used inorganic materials in rechargeable batteries due to their low-cost, environmental friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of the density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, and π bonds, as well as carboxyl groups on the formal potential, have been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.",
author = "Araujo, {Rafael B.} and Amitava Banerjee and Puspamitra Panigrahi and Li Yang and Maria Str{\o}mme and Martin Sj{\"o}din and Araujo, {C. Moyses} and Rajeev Ahuja",
year = "2017",
doi = "10.1039/c6ta09760j",
language = "English",
volume = "5",
pages = "4430--4454",
journal = "Journal of Materials Chemistry A",
issn = "2050-7488",
publisher = "Royal Society of Chemistry",
number = "9",

}

TY - JOUR

T1 - Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application

AU - Araujo, Rafael B.

AU - Banerjee, Amitava

AU - Panigrahi, Puspamitra

AU - Yang, Li

AU - Strømme, Maria

AU - Sjödin, Martin

AU - Araujo, C. Moyses

AU - Ahuja, Rajeev

PY - 2017

Y1 - 2017

N2 - Organic compounds evolve as a promising alternative to currently used inorganic materials in rechargeable batteries due to their low-cost, environmental friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of the density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, and π bonds, as well as carboxyl groups on the formal potential, have been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.

AB - Organic compounds evolve as a promising alternative to currently used inorganic materials in rechargeable batteries due to their low-cost, environmental friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of the density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, and π bonds, as well as carboxyl groups on the formal potential, have been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.

UR - http://www.scopus.com/inward/record.url?scp=85014153660&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85014153660&partnerID=8YFLogxK

U2 - 10.1039/c6ta09760j

DO - 10.1039/c6ta09760j

M3 - Article

VL - 5

SP - 4430

EP - 4454

JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

SN - 2050-7488

IS - 9

ER -