Sulfur mustard gas adsorption on ZnO fullerene-like nanocage: Quantum chemical calculations

• Published in: Superlattices and microstructures Vol. 106; pp. 122 - 128
• Main Authors: Kazemi, Mohammad, Rad, Ali Shokuhi
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2017
• Subjects: Density functional theory; Nanocage; Semiconductor; Sulfur mustard; Zinc oxide; Density functional theory; Zinc oxide; Semiconductor; Sulfur mustard; Nanocage
• ISSN: 0749-6036; 1096-3677
• DOI: 10.1016/j.spmi.2017.03.046

In the present study, we used density functional theory calculations (at B3LYP and ωB97XD Levels) to search on the adsorption of Sulfur mustard gas (defined as mustard gas) on the surface of fullerene-like ZnO nanocage as a semiconductor. We found three different configurations of adsorbed gas on the surface of this nanostructure semiconductor. The values of adsorption energy of mustard gas are calculated in the range of −144∼ −200 kJ/mol with enthalpies in the range of −132∼-195 kJ/mol and Gibbs free energies in the range of −88∼-144 kJ/mol (T = 298 K, based on ωB97XD level), which indicate exothermic and spontaneous chemisorption. For all geometries, we calculated geometry parameters by taking into account the charge analysis and frontier molecular orbital study. The result of this study can be a support for next studies to develop new nanomaterials as adsorbent/sensor for mustard gas. [Display omitted] •Zn12O12 nanocages act as n-type semiconductor.•Chemisorption of mustard gas on the surface of nanocage is found.•Negative values of enthalpy and Gibbs free energy upon adsorption.•The ionization potential of nanocage decreases upon complexation.