Mudar Ahmed Abdulsattar, Hasan Mudar Almaroof, Wedyan Jawad Al-Saraf
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Cl2 gas properties, temperature, and humidity effects on SnO2 sensor response: transition state theory study
Context
Chlorine properties that affect its reaction with the SnO2 sensor surface are discussed. This includes temperature variation and Cl2 reaction with humidity. Transition state theory formalism evaluates related thermodynamic properties such as Gibbs free energy and its components, enthalpy, and entropy. Logistic functions determine the effective concentration of Cl2 gas due to its reaction with humidity and sensor material. The Gibbs free energy of adsorption and transition or activation is evaluated as a function of temperature. Results include SnO2 sensor response to Cl2 gas as a function of temperature and Cl2 concentration. Results also include response time and the effect of humidity. An optimum response temperature can be between room temperature and 200 °C. A comparison with available experimental results is performed, which shows a good agreement between theory and experiment. The present model is the only available model that can successfully compare the theory and experiment of response and response time, including temperature and humidity effects.
Methods
Gaussian 09 software package is used with B3LYP level of DFT since most previous successful gas sensor calculations are performed using this version of DFT. 6-311G** basis sets are used to represent oxygen and chlorine atoms, while SDD functionals are used to represent heavier Sn atoms.
期刊介绍：
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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