3-7 July 2023
University of Zululand
Africa/Johannesburg timezone
The Proceedings of SAIP2023 Published: 20 December 2023

Adsorption of H2S on La-ZnO Surface Using DFT+U Method

6 Jul 2023, 15:40
2h
University of Zululand

University of Zululand

Poster Presentation Track F - Applied Physics Poster Session 2

Speakers

kharavho shandukani (university of venda) Ms Modjadji Rebecca Letsoalo (University of Venda)

Description

Gas sensing is the detection of toxic gases in the environment/atmosphere for air quality and safety control. It iss based on the principle of transforming the gas adsorption effects on the surface of the active material into a detectable signal in terms of its changed electrical, optical, thermal, mechanical, magnetic (magnetization and spin), and piezoelectric properties. In this work, DFT+U method was used to investigate the properties of H2S adsorbed on to La doped ZnO (101) surface. The calculations are based on the adsorption of H2S on pure and doped with La-ZnO surface to see how doping affects the adsorption process in gas sensing. The calculated lattice parameters are consistent with the experimental results. Doping with La increase the absorption energy.

Level for award;(Hons, MSc, PhD, N/A)?

Hons

Apply to be considered for a student ; award (Yes / No)? yes

Primary author

kharavho shandukani (university of venda)

Co-authors

Mr Ratshilumela Steve Dima (CSIR - NextGen Enterprises and Institutions (NGEI)) Ms Modjadji Rebecca Letsoalo (University of Venda) Tshifhiwa Steven Ranwaha (University of Venda) Nnditshedzeni Eric Maluta (University of Venda) Rapela Maphanga (CSIR)

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