Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory

Dima, Ratshilumela STshwane, David MShingange, KatekaniModiba, RosinahMaluta, NEMaphanga, Rapela R2023-02-262023-02-262022Dima, R.S., Tshwane, D.M., Shingange, K., Modiba, R., Maluta, N. & Maphanga, R.R. 2022. Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory. Processes, 10(10). http://hdl.handle.net/10204/126242227-9717https://doi.org/10.3390/pr10102027http://hdl.handle.net/10204/12624The adsorption and interaction mechanisms of gaseous molecules on ZnO surfaces have received considerable attention because of their technological applications in gas sensing. The adsorption behavior of NH3 and NO2 molecules on undoped and Sn-doped ZnO (101) surfaces was investigated using density functional theory. The current findings revealed that both molecules adsorb via chemisorption rather than physisorption, with all the adsorption energy values found to be negative. The calculated adsorption energy revealed that the adsorption of the NH3 molecule on the bare ZnO surface is more energetically favorable than the adsorption of the NO2 molecule. However, a stable adsorption configuration was discovered for the NO2 molecule on the surface of the Sn-doped ZnO surface. Furthermore, the adsorption on the undoped surface increased the work function, while the adsorption on the doped surface decreased. The charge density redistribution showed charge accumulation and depletion on both adsorbent and adsorbate. In addition, the density of states and band structures were studied to investigate the electronic behavior of NH3 and NO2 molecules adsorbed on undoped and Sn-doped ZnO (101) surfaces.FulltextenDensity functional theoryAdsorption energyGas sensorsDoped ZnOAdsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theoryArticleDima, R. S., Tshwane, D. M., Shingange, K., Modiba, R., Maluta, N., & Maphanga, R. R. (2022). Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory. Processes, 10(10), http://hdl.handle.net/10204/12624Dima, Ratshilumela S, David M Tshwane, Katekani Shingange, Rosinah Modiba, NE Maluta, and Rapela R Maphanga "Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory." Processes, 10(10) (2022) http://hdl.handle.net/10204/12624Dima RS, Tshwane DM, Shingange K, Modiba R, Maluta N, Maphanga RR. Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory. Processes, 10(10). 2022; http://hdl.handle.net/10204/12624.TY - Article AU - Dima, Ratshilumela S AU - Tshwane, David M AU - Shingange, Katekani AU - Modiba, Rosinah AU - Maluta, NE AU - Maphanga, Rapela R AB - The adsorption and interaction mechanisms of gaseous molecules on ZnO surfaces have received considerable attention because of their technological applications in gas sensing. The adsorption behavior of NH3 and NO2 molecules on undoped and Sn-doped ZnO (101) surfaces was investigated using density functional theory. The current findings revealed that both molecules adsorb via chemisorption rather than physisorption, with all the adsorption energy values found to be negative. The calculated adsorption energy revealed that the adsorption of the NH3 molecule on the bare ZnO surface is more energetically favorable than the adsorption of the NO2 molecule. However, a stable adsorption configuration was discovered for the NO2 molecule on the surface of the Sn-doped ZnO surface. Furthermore, the adsorption on the undoped surface increased the work function, while the adsorption on the doped surface decreased. The charge density redistribution showed charge accumulation and depletion on both adsorbent and adsorbate. In addition, the density of states and band structures were studied to investigate the electronic behavior of NH3 and NO2 molecules adsorbed on undoped and Sn-doped ZnO (101) surfaces. DA - 2022 DB - ResearchSpace DP - CSIR J1 - Processes, 10(10) KW - Density functional theory KW - Adsorption energy KW - Gas sensors KW - Doped ZnO LK - https://researchspace.csir.co.za PY - 2022 SM - 2227-9717 T1 - Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory TI - Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory UR - http://hdl.handle.net/10204/12624 ER -2610926532