Investigation of Doped Titanium Dioxide in Anatase Phase. Study ab initio using Density Functional Theory

Paulo José Pereira de Oliveira1*, Fabielle Castelan Marques1, Arlan da Silva Gonçalves2,3, Greice Kelly dos Santos Brito1, Enzo Victorio Andrade1, Marcos Pedro Dalmaso Pinto1

1Federal Institute of Education, Science and Technology of Espírito Santo, unit Cachoeiro de Itapemirim, ES, Brazil, 29300-970

2Federal Institute of Education, Science and Technology of Espírito Santo – unit Vila Velha, ES, Brazil, 29106-010

3Federal University of Espírito Santo – unit Vitória, ES, Brazil, 29075-910

Adv. Mater. Lett., 2020, 11 (1), 20011459 (1-5)

DOI: 10.5185/amlett.2020.011459

Publication Date (Web): Dec 07, 2019

E-mail: paulojoseo@ifes.edu.br 

Abstract


Global warming has generated great concern worldwide. One way to control this problem is to use clean renewable energy new sources. Among the energy sources, we can mention hydrogen gas, produced by water photocatalysis by mean of a semiconductor material. In this work, we report a study about band gap and absorption spectra by mean of the density functional theory of the anatase allotropic form of titanium dioxide doped with Ruthenium. The results indicated systematic decrease of the band gap and increase of the absorbance at the visible region with the increase of the amount of dopant.

Keywords

Band gap, DFT, photocatalysis, titanium dioxide.

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