Electronic and gas sensing properties of ultrathin TiO2 quantum dots: A first-principles study

Omar H. Abd-Elkader; Mahmoud A.S. Sakr; Mohamed A. Saad; Hazem Abdelsalam; Qinfang Zhang

Results in Physics (Sep 2023)

Electronic and gas sensing properties of ultrathin TiO2 quantum dots: A first-principles study

Omar H. Abd-Elkader,
Mahmoud A.S. Sakr,
Mohamed A. Saad,
Hazem Abdelsalam,
Qinfang Zhang

Affiliations

Omar H. Abd-Elkader: Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia; Corresponding authors at: School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, PR China (H. Abdelsalam and Q. Zhang). Department of Physics and Astronomy, College of Science, King Saud University P.O. Box 2455, Riyadh 11451, Saudi Arabia (O.H. Abd-Elkader).
Mahmoud A.S. Sakr: Chemistry Department, Center of Basic Science (CBS), Misr University of Science and Technology (MUST), 6th October City, Egypt
Mohamed A. Saad: Physics Department, Center of Basic Science (CBS), Misr University of Science and Technology (MUST), 6th October City, Egypt
Hazem Abdelsalam: School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, PR China; Theoretical Physics Department, National Research Centre, El-Buhouth Str, 12622 Dokki, Giza, Egypt; Corresponding authors at: School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, PR China (H. Abdelsalam and Q. Zhang). Department of Physics and Astronomy, College of Science, King Saud University P.O. Box 2455, Riyadh 11451, Saudi Arabia (O.H. Abd-Elkader).
Qinfang Zhang: School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, PR China; Corresponding authors at: School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, PR China (H. Abdelsalam and Q. Zhang). Department of Physics and Astronomy, College of Science, King Saud University P.O. Box 2455, Riyadh 11451, Saudi Arabia (O.H. Abd-Elkader).

Journal volume & issue: Vol. 52
p. 106804

Abstract

Read online

Clean air is essential for a sustainable and healthy human settlement. Hazardous gases produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods. The capability of ultrathin TiO2 quantum dots to adsorb different gases, namely CO, CO2, SO2, H2S, NO2, NH3, and O3, are investigated using DFT calculations. Based on electronic properties and molecular electrostatic potential, edge Ti-atoms are highly interactive and are suitable active sites for gas adsorption. Adsorption energy, charge transfer, and atom in molecule analysis confirm that all the considered gases are successfully absorbed. The UV–Vis spectrum experience redshift /blueshift after adsorption of (CO, CO2, H2S, NH3)/(H2S, O3) and thus can be used to test the adsorption process. These favorable adsorption properties and the calculated quick recovery time make the two-dimensional TiO2 quantum dots potential candidates for efficient and reusable gas sensors.

Published in Results in Physics

ISSN: 2211-3797 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics
Website: http://www.journals.elsevier.com/results-in-physics/

About the journal

Abstract

Keywords