• 文献标题:   Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material
  • 文献类型:   Article
  • 作  者:   KIARII EM, GOVENDER KK, NDUNGU PG, GOVENDER PP
  • 作者关键词:   energy, silica, density functional theory, polymorph, composite
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   Univ Johannesburg
  • 被引频次:   4
  • DOI:   10.1016/j.cplett.2017.05.034
  • 出版年:   2017

▎ 摘  要

Silica has been used as support material with many photocatalytic materials. In this study, silica poly morphs 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. (C) 2017 Elsevier B.V. All rights reserved.