Computational study on enhanced CO sensing properties of boron-doped-Zn ₁₂ O ₁₂ nanocluster Mahnoor Ehsan, Fouzia Malik School of Interdisciplinary Engineering and Science (SINES), National University of Sciences and Technology (NUST), Pakistan CO gas is a threat to human life and environment. It causes CO poisoning and atmospheric pollution causing global warming. Recently, CO gas sensing has become a huge challenge because of its colorless and odorless nature. To protect the environment from the toxicity of CO gas, different devices have been identified for its detection and capturing. Among them, metal-oxide semiconductors used as sensing materials for various gases. Metal oxide semiconductor Zn 12 O 12 is a nanocluster. It rationalizes the resistance behavior upon CO adsorption. Doping manipulates the geometry of nanocluster making it highly sensitive to CO gas based on change in conductivity due to presence of CO molecules. Our work focuses on the importance of boron-doped nanostructured Zn 12 O 12 signaling CO hence reducing the critical risk factors related to CO gas. Moreover, public and medical awareness regarding hazards of CO gas toxicity can be provided by designing CO gas sensors. Herein; we investigated that boron-doped nanostructured Zn 12 O 12 sensors are efficient to CO sensing as compared to pristine Zn 12 O 12 , dealing with its electronic (E HOMO , E LUMO , Eg, DOS, Q T ), thermodynamic(ΔG, ΔH, S) and spectroscopic properties. Introduction of dopant in Zn 12 O 12 nanocluster, reduced the HOMO-LUMO gap i.e. 1.04 eV, and resistance hence enhancing the adsorption energy (i.e. 2.0), the stability and the electrical conductivity of nanocluster towards CO. The increasing entropy and negative value of ΔH and ΔG indicated that adsorption of CO over boron-doped Zn 12 O 12 nanocluster is energetically more favorable. UV/Vis spectroscopic analysis revealed that the doping of boron resulted in the shifting of spectral range to fluorescent region depicting radiation emission by boron-doped Zn 12 O 12 upon CO sensing and capturing. Concentration of CO gas molecules were increased and investigated the sensing behavior of nanocluster which showed that singly doped Zn 12 O 12 nanocluster can sense up to 5 CO molecules. References 1. Omaye, S. T. (2002). Metabolic modulation of carbon monoxide toxicity. Toxicology, 180(2), 139-150.Frodl, Robert, and Thomas Tille. "A High-Precision NDIR $\hbox {CO} _ {2} $ gas sensor for automotive applications." IEEE Sensors Journal 6.6 (2006): 1697-1705. 2. Tayebee, R., et al. "Density functional study on the adsorption of some aliphatic aldehydes on (ZnO) 12 and M-doped (ZnO) 12 nanocages."Polyhedron 102 (2015): 503-513.Joshi, Rakesh K., et al. "Au decorated zinc oxide nanowires for CO sensing." The Journal of Physical Chemistry C 113.36 (2009): 16199-16202. 3. Schmidt, Günter, et al."Current and future applications of nanoclusters." Chemical Society Reviews 28.3 (1999): 179-185. 4. Aravindh, S. Assa, Iman S. Roqan, and Hussain Alawadhi. "Density Functional Theory Studies of Zn 12 O 12 Clusters Doped with Mg/Eu and Defect Complexes." Journal of Cluster Science (2020): 1-8. 5. Errol, Lewars. Computational Chemistry:Introduction to the Theory and Applications of Molecular and Quantum Mechanics. Kluwer Academic Publishers, 2004.
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