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Abstract

First-Principles Prediction of Enhanced Photocatalytic Activity in Cu-Doped ZnTiO3 by Replacing Zinc and Titanium †

by
Sujeet Kumar Pandey
* and
Amit Ranjan
Department of Chemical and Biochemical Engineering, Rajiv Gandhi Institute of Petroleum Technology, Jais, Amethi 229304, India
*
Author to whom correspondence should be addressed.
†
Presented at the 3rd International Electronic Conference on Processes—Green and Sustainable Process Engineering and Process Systems Engineering (ECP 2024), 29–31 May 2024; Available online: https://sciforum.net/event/ECP2024.
Proceedings 2024, 105(1), 71; https://doi.org/10.3390/proceedings2024105071
Published: 28 May 2024
(This article belongs to the Proceedings of The 3rd International Electronic Conference on Processes—Green and Sustainable Process Engineering and Process Systems Engineering)
Versions Notes

The most abundant, clean, renewable, and environmentally friendly energy source is sunlight. In numerous environmental applications, the photocatalytic activity of oxide-based semiconductor particles has been proven. Adding new energy levels between and modifying the conduction band minima (CBM) and valence band maxima (VBM) is an efficient way of elemental doping to adjust the band gap of TiO2. Cu doping in ZnTiO3 is anticipated to alter absorbance, as well as other physical or chemical characteristics of the material, due to the altered electronic shell structure. The impact of Cu doping on the ZnTiO3 system’s electronic structure and photocatalytic activity was examined through the utilization of the density-functional-theory-based open-source software Quantum Espresso (Quantum Espresso v6.1).
In this work, the effects of copper doping on the properties of zinc titanate were studied. The optoelectronic characteristics of pure and doped ZnTiO3 with copper and the compatibility of Cu to replace Ti or Zn in doping were the main focuses of this research. The formation energies of Cu-doped ZnTiO3, in which Cu substitutes Zn and Ti, were found to be −188.3019486 eV and −177.7992517 eV, respectively. Studies found that replacing Zn with Cu is more practical than replacing Ti with Cu. Band gaps were 2.92 eV for ZnTiO3, 2.44 eV for Cu-substituted Zn, and 1.68 eV for Cu-substituted Ti from the band structures of ZnTiO3 and Cu-doped ZnTiO3. By generating an accepter level in ZnTiO3, copper increases the feasibility of ZnTiO3 for photocatalysis under visible light.
When compared to pure ZnTiO3, the Cu-doped system shows light absorption activity in the visible range. Cu-doped ZnTiO3 demonstrated higher photo-catalytic potential because they showed intermediate states in the band structure and density of states, which is better suited to the particular requirements for photocatalysis powered by solar radiation.

Author Contributions

Conceptualization, S.K.P. and A.R.; methodology, S.K.P.; software, S.K.P.; validation, S.K.P. and A.R.; formal analysis, S.K.P.; investigation, S.K.P.; resources, S.K.P.; data curation, S.K.P.; writing—original draft preparation, S.K.P.; writing—review and editing, S.K.P.; visualization, S.K.P.; supervision, A.R. All authors have read and agreed to the published version of the manuscript.

Funding

Not applicable (Open-source software is used).

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

Data available on request due to privacy restrictions.

Conflicts of Interest

The authors declare no conflict of interest.
Disclaimer/Publisher’s Note: The statements, opinions and data contained in all publications are solely those of the individual author(s) and contributor(s) and not of MDPI and/or the editor(s). MDPI and/or the editor(s) disclaim responsibility for any injury to people or property resulting from any ideas, methods, instructions or products referred to in the content.

Share and Cite

MDPI and ACS Style

Pandey, S.K.; Ranjan, A. First-Principles Prediction of Enhanced Photocatalytic Activity in Cu-Doped ZnTiO3 by Replacing Zinc and Titanium. Proceedings 2024, 105, 71. https://doi.org/10.3390/proceedings2024105071

AMA Style

Pandey SK, Ranjan A. First-Principles Prediction of Enhanced Photocatalytic Activity in Cu-Doped ZnTiO3 by Replacing Zinc and Titanium. Proceedings. 2024; 105(1):71. https://doi.org/10.3390/proceedings2024105071

Chicago/Turabian Style

Pandey, Sujeet Kumar, and Amit Ranjan. 2024. "First-Principles Prediction of Enhanced Photocatalytic Activity in Cu-Doped ZnTiO3 by Replacing Zinc and Titanium" Proceedings 105, no. 1: 71. https://doi.org/10.3390/proceedings2024105071

APA Style

Pandey, S. K., & Ranjan, A. (2024). First-Principles Prediction of Enhanced Photocatalytic Activity in Cu-Doped ZnTiO3 by Replacing Zinc and Titanium. Proceedings, 105(1), 71. https://doi.org/10.3390/proceedings2024105071

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