Faradaic processes beyond Nernst’s law: density functional theory assisted modelling of partial electron delocalisation and pseudocapacitance in graphene oxides

Li, Junfu; O'Shea, James N.; Hou, Xianghui; Chen, George Z.

Abstract

The study of electron delocalisation in oxygen atom segregated zones in graphene, aided by the first-principles density functional theory, has revealed extra energy bands of ≥ 2 eV wide around the Fermi level, predicting faradaic charge storage occurring in a wide range of potentials, which disagrees with Nernst’s Law but accounts well for the so called pseudocapacitance of heteroatommodified graphene based electrode materials in supercapacitors.

Citation

Li, J., O'Shea, J. N., Hou, X., & Chen, G. Z. (in press). Faradaic processes beyond Nernst’s law: density functional theory assisted modelling of partial electron delocalisation and pseudocapacitance in graphene oxides. Chemical Communications, 53(75), 10414-10417. https://doi.org/10.1039/C7CC04344A

• Journal Article Type: Article
• Acceptance Date: Aug 9, 2017
• Online Publication Date: Aug 9, 2017
• Deposit Date: Aug 18, 2017
• Publicly Available Date: Aug 18, 2017
• Journal: Chemical Communications
• Print ISSN: 1359-7345
• Electronic ISSN: 1364-548X
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 53
• Issue: 75
• Pages: 10414-10417
• DOI: https://doi.org/10.1039/C7CC04344A
• Public URL: https://nottingham-repository.worktribe.com/output/877304
• Publisher URL: http://pubs.rsc.org/en/Content/ArticleLanding/2017/CC/C7CC04344A#!divAbstract
• Additional Information: : This document is Similarity Check deposited; : Supplementary Information; : James O’Shea (ResearcherID); : George Z. Chen (ORCID); : George Z. Chen (ResearcherID); : The Royal Society of Chemistry has an exclusive publication licence for this journal; OPEN ACCESS: This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0); : Authors can choose between single-blind and double-blind peer review; : Received 5 June 2017; Accepted 9 August 2017; Accepted Manuscript published 9 August 2017; Advance Article published 7 September 2017; Version of Record published 19 September 2017
• Contract Date: Aug 18, 2017