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First Principles Study on the features of Sr2-xAxTa2O7 (A = Ba, Ca) as photocatalytic materials
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1  Inorganic Chemistry Department , Universidad Complutense de Madrid, 28040 Madrid, Spain
Academic Editor: Nunzio Cennamo

Published: 02 December 2022 by MDPI in 3rd International Electronic Conference on Applied Sciences session Student Session

Hydrogen could become one of the energetic vectors widely used in the future. However, hydrogen is normally produced from non-renewable sources, which is a problem regarding the decarbonization of energy generation. Green hydrogen i.e., hydrogen obtain from renewable sources, has only been 1% of total hydrogen generated in the last years [1]. As a means of incrementing this percentage, the generation of H2 from the dissociation of the water molecule (through electrolysis, photocatalysis, or thermolysis) has emerged as an adequate solution.

Materials that are able to catalyze water-splitting reaction through sunlight absorption has been widely studied [2]. Among the proposed oxide materials, Sr2Ta2O7 displays photocatalytic activity, although its large band gap (4.6 eV) restricts the light absorbance to the ultraviolet region [3]. Several works point to a decrease in the band gap thanks to compositional modifications [4]. Density Functional Theory (DFT) is a powerful tool that allows us to acknowledge the factors behind the named modifications without the necessity of synthesizing the studied materials. In this work, DFT calculations have been performed to study new phases with general formula Sr2-xAxTa2O7 (A = Ba, Ca). Structural, energetic, and electronic features have been examined through these calculations.


[1] Z. Abdin, A. Zafaranloo, A. Rafiee, W. Mérida, W. Lipiński, y K. R. Khalilpour, Renew. Sustain. Energy Rev. 2020, 120, 109620.

[2] F. E. Osterloh, Chem. Mater. 2008, 20, 35.

[3] A. Kudo, H. Kato, y S. Nakagawa, J. Phys. Chem. B 2000, 104, 571.

[4] K. Y. Kim, T. H. Eun, S.-S. Lee, y U. Chon, Resour. Process. 2009, 56, 3, 138.

Keywords: DFT; green hydrogen; photocatalyst
Comments on this paper
Samy Anwar
Very interesting work. Congratulations.