Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations (Abstract/Comunicazione in rivista)

Type

• Abstract/Comunicazione in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations (Abstract/Comunicazione in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.4028/www.scientific.net/AST.93.146. (literal)

Alternative label

• Christine Frayret, Daniele Tomerini, Carlo Gatti, Yann Danten, Matthieu Becuwe, Franck Dolhem, Philippe Poizot (2014)
  Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations
  
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Christine Frayret, Daniele Tomerini, Carlo Gatti, Yann Danten, Matthieu Becuwe, Franck Dolhem, Philippe Poizot (literal)

Pagina inizio

• 146 (literal)

Pagina fine

• 151 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• Proceedings of the 6th Forum on New Materials, part of CIMTEC 2014-13th International Ceramics Congress and 6th Forum on New Materials, June 15-19, 2014, Montecatini Terme, Italy Periodical: Advances in Science and Technology Volume: 93, 6th Forum on New Materials - Part A Advances in Science and Technology Vol. 93 (2014) pp 146-151 doi:10.4028/www.scientific.net/AST.93.146. Proceedings 6th Forum on New Materials, CIMTEC, June 15-20, 2014, Montecatini Terme, Italy. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 93 (literal)

Rivista

• Advances in science and technology (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#curatori

• Pietro Vincenzini (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 6 (literal)

Note

• Comunicazione (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• 1 LRCS-CNRS UMR 7314, Université de Picardie, 33, Rue Saint-Leu, 80039 Amiens, France 2 CNR-ISTM, Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133, Milano, Italy 3 ISM-CNRS UMR 5255, 351 Cours de la Libération, 33405 Talence, France 4 LG-CNRS-FRE 3517, Université de Picardie, 10, Rue Baudeloque, 80039 Amiens, France 5 IMN-CNRS UMR-C 6502, Université de Nantes, 2, Rue de la Houssinière, 44322 Nantes, France (literal)

Titolo

• Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations (literal)

Abstract

• We present DFT investigations on the redox properties of quinone based precursors exhibiting growing interest from the electrochemists community due to their potential application as electrodes for new battery devices, with lower ecological footprint. A screening of various substituents is undertaken with the aim of providing guidelines to the experimentalists towards most promising candidates. A comparison of the effect of aromaticity extension is provided through the comparison of 1,4-benzo-/naphtho-/anthra-quinone and 9,10-anthraquinone backbones. Additionally, this work allowed the establishment of a ranking and quantitative assessment of substituents with respect to both increase and decrease of the redox voltage (useful for positive and negative electrodes, respectively) by considering such functionalizing groups for the monosubstitution of the 1,4-benzoquinone. Our computational work elucidates important fundamental relationships between redox voltage and local chemical bonding features, which may serve to the comprehension and design of new organic electrodes. (literal)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave

• Parole chiave di "Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Advances in science and technology (Rivista)

Insieme di parole chiave di

• Parole chiave di "Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations" (Insieme di parole chiave)