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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 893Cr, Fe - Doped Anatase TiO2 Photocatalyst: DFT+U...

Cr, Fe - Doped Anatase TiO2 Photocatalyst: DFT+U Investigation on Band Gap

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Abstract:

Photocatalytic hydrogen generation holds promise as the future source of environmentally friendly and economically feasible energy source. In order to conduct more efficient photocatalytic reaction, anatase TiO₂ doped with transition metals is proposed as catalyst. Investigation was conducted by using density functional theory (DFT) augmented with Hubbard U treatment to correct the band gap of TiO₂. Emergence of new states inside the band gap of doped anatase TiO₂ can lead to a material with a better photocatalytic property, i.e., able to work at visible light than that of pristine TiO₂ which is sensitive to UV light only. The investigated materials comply with standard hydrogen electrode (SHE), thus can be used as photocatalyst in water splitting reaction. Out of the two options tested, TiO₂ doped with Fe produces a material with the better photocatalytic properties.Keywords: DFT + U, anatase TiO₂, photocatalytic, water splitting, band gap

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Advanced Materials and Engineering Materials III

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Periodical:

Advanced Materials Research (Volume 893)

Pages:

31-34

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.893.31

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Online since:

February 2014

Authors:

Listra Yehezkiel Ginting*, Mohammad Kemal Agusta, Nugraha Nugraha, Ahmad H. Lubis, Hermawan Kresno Dipojono

Keywords:

Anatase TiO₂, Band Gap, DFT + U, Photocatalytic, Water Splitting

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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