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Light alkanes physisorption and chemisorption on SnO2 pyramid clusters surface ‎as a function of temperature: A DFT study‎ ‎


Mudar Ahmed Abdulsattar , Dheyaa A. Nassrullah , Zainab T. Abdulhamied

Abstract

The results obtained from calculated Gibbs free energy are used to estimate the reaction rate of the physisorption and chemisorption of light alkanes on SnO2 pyramid surface clusters as a function of temperature. The present investigation includes the interaction of alkanes including methane, ethane, propane, and butane with SnO2 pyramid surface clusters. The results showed that the reaction rates of physisorbed light alkanes by van der Waals force increase with temperature. However, the physisorption phenomena do not appreciably alter the energy gap that hinders the electrical sensitivity of SnO2 clusters to light alkanes. On the other hand, chemisorption reactions significantly reduce the energy gap through hydrogen attachment or the replacement of oxygen with hydrogen atoms of alkanes, so that the sensitivity of SnO2 clusters to Alkan gases is possible. A good agreement was found between the trends of calculated reaction rates and the experimental findings using the Arduino microcontroller‎.




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