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

Ephraim M. Kiarii; Krishna K. Govender; Patrick G. Ndungu; Penny P. Govender

doi:10.1016/j.cplett.2017.05.034

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

Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu, Penny P. Govender

Chemical Sciences

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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.

Original language	English
Pages (from-to)	69-77
Number of pages	9
Journal	Chemical Physics Letters
Volume	680
DOIs	https://doi.org/10.1016/j.cplett.2017.05.034
Publication status	Published - 2017

Keywords

Composite
Density functional theory
Energy
Polymorphs
Silica

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2017.05.034

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

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.",

keywords = "Composite, Density functional theory, Energy, Polymorphs, Silica",

author = "Kiarii, {Ephraim M.} and Govender, {Krishna K.} and Ndungu, {Patrick G.} and Govender, {Penny P.}",

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year = "2017",

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AU - Kiarii, Ephraim M.

AU - Govender, Krishna K.

AU - Ndungu, Patrick G.

AU - Govender, Penny P.

PY - 2017

Y1 - 2017

N2 - 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.

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.

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KW - Density functional theory

KW - Energy

KW - Polymorphs

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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

Abstract

Keywords

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