The Detection of NH3, H2S and HBr Gases by Carboxymethyl Cellulose Sodium / ZnO Nanocomposites: A Theoretical Study

Badry, Rania; Nada, Nadra; El-Nahass, Mahmoud M.; Elhaes, Hanan; Ibrahim, Medhat A.

doi:10.21608/ejchem.2021.103668.4797

	The Detection of NH3, H2S and HBr Gases by Carboxymethyl Cellulose Sodium / ZnO Nanocomposites: A Theoretical Study
Egyptian Journal of Chemistry
Article 28, Volume 65, Issue 7, July 2022, Page 281-292 PDF (1.23 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.103668.4797
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Authors
Rania Badry^* ¹; Nadra Nada¹; Mahmoud M. El-Nahass²; Hanan Elhaes¹; Medhat A. Ibrahim²^{, 3}
¹Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt.
²Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt
³Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Behouth St., 12622, Dokki, Giza, Egypt
Abstract
Toxic gases, such as ammonia (NH3), hydrogen sulphide (H2S) and hydrogen bromide (HBr) gases, even at very low gas concentrations, have harmful effects on human health. Accordingly, environmental monitoring, industrial plants, automotive, air quality assurance technology, and various low-concentration gases must be reliably detected. The effect of NH3, H2S and HBr gases on the sensitivity of carboxymethyl cellulose sodium (CMC) nanocomposites has been studied theoretically using density functional theory (DFT) at B3LYP/Lanl2dz basis set. Total dipole moment (TDM), electronic band gap energy (ΔE) and molecular electrostatic potentials (MESPs) for CMC, CMC/ZnO and CMC/ZnO/ different gases are calculated. The results showed that the sensitivity of CMC increased due to the interaction with ZnO molecules through both complex and adsorb interactions. As TDM of CMC increased to 35.1708 Debye and ΔE decreased to 0.2645 eV. Also, TDM increased to 28.7687, 31.5937 and 32.8856 Debye upon the exposure of the CMC/ ZnO surface to NH3, H2S and HBr gases respectively. Additionally, MESP maps confirm the results of the electronic properties where the sensitivity increased due to the increment in the dimer CMC electronegativity. So that, the proposed CMC/ ZnO structure could be used as a sensor for NH3, H2S and HBr gases.
Keywords
NH3; H2S; HBr; CMC/ZnO; DFT; TDM and Band gap energy


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