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

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    Hughes_Nanoscale_2015.pdf (1.192Mb)
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    Publication date
    2015-03-23
    Author
    Hughes, Zak E.
    Walsh, T.R.
    Keyword
    Graphene; Computational chemistry; Review
    Rights
    © 2015 RSC. Full-text reproduced in accordance with the publisher’s selfarchiving policy.
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    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.
    URI
    http://hdl.handle.net/10454/15960
    Version
    Accepted Manuscript
    Citation
    Hughes ZE and Walsh TR (2015) Computational chemistry for graphene-based energy applications: progress and challenges. Nanoscale. 7: 6883-6908.
    Link to publisher’s version
    http://dx.doi.org/10.1039/C5NR00690B
    Type
    Article
    Collections
    Life Sciences Publications

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