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Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material

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dc.contributor.author Kiarii, EM
dc.contributor.author Govender, Krishna
dc.contributor.author Ndungu, PG
dc.contributor.author Govender, PP
dc.date.accessioned 2017-09-20T09:51:31Z
dc.date.available 2017-09-20T09:51:31Z
dc.date.issued 2017-07
dc.identifier.citation Kiarii, E.M., Govender, K.K., Ndungu, P.G. et al. 2017. Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material. Chemical Physics Letters, vol. 680: 69-77. https://doi.org/10.1016/j.cplett.2017.05.034 en_US
dc.identifier.issn 0009-2614
dc.identifier.uri https://doi.org/10.1016/j.cplett.2017.05.034
dc.identifier.uri http://www.sciencedirect.com/science/article/pii/S0009261417304724
dc.identifier.uri http://hdl.handle.net/10204/9583
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 Silica has been used as support material with many photocatalytic materials. In this study, silica polymorphs on graphene and epoxy graphene were studied using Density Functional Theory (DFT) to determine the interfacial and optical properties of the composite material. The powder diffraction patterns and Raman spectra for the silica polymorph structural models as well as graphene and epoxy graphene monoxide were generated using Material Studio (2016), and the GGA in PBE first principle method. The electronic and optical properties as well as work function analysis of the polymorphs with graphene and epoxy graphene monoxide starting molecules together with the layers systems were compared. In Our findings the optical properties of the layers generated were sensitive to the visible light in both epoxy-graphene monoxide and graphene composites. en_US
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.relation.ispartofseries Worklist;19494
dc.subject Energy en_US
dc.subject Silica en_US
dc.subject Density functional theories en_US
dc.subject Polymorphs en_US
dc.subject Composites en_US
dc.title Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material en_US
dc.type Article en_US
dc.identifier.apacitation Kiarii, E., Govender, K., Ndungu, P., & Govender, P. (2017). Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material. http://hdl.handle.net/10204/9583 en_ZA
dc.identifier.chicagocitation Kiarii, EM, Krishna Govender, PG Ndungu, and PP Govender "Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material." (2017) http://hdl.handle.net/10204/9583 en_ZA
dc.identifier.vancouvercitation Kiarii E, Govender K, Ndungu P, Govender P. Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material. 2017; http://hdl.handle.net/10204/9583. en_ZA
dc.identifier.ris TY - Article AU - Kiarii, EM AU - Govender, Krishna AU - Ndungu, PG AU - Govender, PP AB - Silica has been used as support material with many photocatalytic materials. In this study, silica polymorphs on graphene and epoxy graphene were studied using Density Functional Theory (DFT) to determine the interfacial and optical properties of the composite material. The powder diffraction patterns and Raman spectra for the silica polymorph structural models as well as graphene and epoxy graphene monoxide were generated using Material Studio (2016), and the GGA in PBE first principle method. The electronic and optical properties as well as work function analysis of the polymorphs with graphene and epoxy graphene monoxide starting molecules together with the layers systems were compared. In Our findings the optical properties of the layers generated were sensitive to the visible light in both epoxy-graphene monoxide and graphene composites. DA - 2017-07 DB - ResearchSpace DP - CSIR KW - Energy KW - Silica KW - Density functional theories KW - Polymorphs KW - Composites LK - https://researchspace.csir.co.za PY - 2017 SM - 0009-2614 T1 - Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material TI - Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material UR - http://hdl.handle.net/10204/9583 ER - en_ZA


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