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dc.contributor.author Kiarii, EM
dc.contributor.author Govender, Krishna K
dc.contributor.author Ndung'u, PG
dc.contributor.author Govender, PP
dc.date.accessioned 2017-09-18T06:49:02Z
dc.date.available 2017-09-18T06:49:02Z
dc.date.issued 2017-08
dc.identifier.citation Kiarii, E.M., Govender, K.K., Ndung'u, P.G. et al. 2017. A DFT study on the effect of supporting titania on silica graphene epoxy graphene and carbon nanotubes - Interfacial properties and optical response. Computational Condensed Matter: https://doi.org/10.1016/j.cocom.2017.08.003 en_US
dc.identifier.uri https://doi.org/10.1016/j.cocom.2017.08.003
dc.identifier.uri http://www.sciencedirect.com/science/article/pii/S2352214317300849
dc.identifier.uri http://hdl.handle.net/10204/9566
dc.description Copyright: 2017 Elsevier. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, kindly consult the publisher's website. en_US
dc.description.abstract A first principles study of the Titania is done as used in photo-catalysis to generate charge carries. Models of titania, silica, graphene, epoxy graphene monoxide, single wall Carbon nanotubes and their respective layer were studied in order to investigate their morphological, electronic and optical properties as well as electrostatic potentials. The calculations are performed using density functional theory to ascertain the properties of the starting bulk molecules and understand the surface properties, a slab surface of 101, and 111 is cut from the bulk TiO2 and SiO2, respectively. A physisorbed study is carried out on the layers generated in relation to their electronic and optical properties. To understand the electron movement during photocatalysis, a projected density of state study is conducted in order to assess the orbital contribution in the charge transfer. en_US
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.relation.ispartofseries Worklist;19490
dc.subject Titania en_US
dc.subject Graphene en_US
dc.subject Epoxy graphene monoxide en_US
dc.subject DFT calculations en_US
dc.subject Silica en_US
dc.title A DFT study on the effect of supporting titania on silica graphene epoxy graphene and carbon nanotubes - Interfacial properties and optical response en_US
dc.type Article en_US


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