Show simple item record

dc.contributor.authorHughes, Zak E.*
dc.contributor.authorWalsh, T.R.*
dc.date.accessioned2018-05-21T10:12:04Z
dc.date.available2018-05-21T10:12:04Z
dc.date.issued2015-03-23
dc.identifier.citationHughes ZE and Walsh TR (2015) Computational chemistry for graphene-based energy applications: progress and challenges. Nanoscale. 7: 6883-6908.en_US
dc.identifier.urihttp://hdl.handle.net/10454/15960
dc.descriptionYesen_US
dc.description.abstractResearch 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.en_US
dc.description.sponsorshipveskien_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttp://dx.doi.org/10.1039/C5NR00690Ben_US
dc.rights© 2015 RSC. Full-text reproduced in accordance with the publisher’s selfarchiving policy.en_US
dc.subjectGraphene; Computational chemistry; Reviewen_US
dc.titleComputational chemistry for graphene-based energy applications: progress and challengesen_US
dc.status.refereedYesen_US
dc.date.Accepted2015-03-22
dc.date.application2015-03-23
dc.typeArticleen_US
dc.type.versionAccepted Manuscripten_US
refterms.dateFOA2018-07-29T01:42:50Z


Item file(s)

Thumbnail
Name:
nsreview.pdf
Size:
1.117Mb
Format:
PDF
Description:
To keep suppressed
Thumbnail
Name:
Hughes_Nanoscale_2015.pdf
Size:
1.192Mb
Format:
PDF

This item appears in the following Collection(s)

Show simple item record