Computational chemistry for graphene-based energy applications: progress and challenges.

Hughes,ZE and Walsh,TR 2015, Computational chemistry for graphene-based energy applications: progress and challenges., Nanoscale, vol. 7, no. 16, pp. 6883-6908, doi: 10.1039/c5nr00690b.

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Title Computational chemistry for graphene-based energy applications: progress and challenges.
Author(s) Hughes,ZEORCID iD for Hughes,ZE
Walsh,TRORCID iD for Walsh,TR
Journal name Nanoscale
Volume number 7
Issue number 16
Start page 6883
End page 6908
Publisher Royal Society of Chemistry
Place of publication England
Publication date 2015-04
ISSN 2040-3372
Summary Research in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries, photovoltaics and supercapacitors. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.
Language eng
DOI 10.1039/c5nr00690b
Field of Research 100708 Nanomaterials
030701 Quantum Chemistry
030704 Statistical Mechanics in Chemistry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2015, Royal Society of Chemistry
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Document type: Journal Article
Collections: Institute for Frontier Materials
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