Reaction mechanisms of pristine and Cu-doped ZnO clusters with ethanol using Evans–Polanyi principle

Abstract

The interaction and adsorption of pristine and Cu-doped ZnO nanoparticles of ethanol (C2H6O) and several other gases are calculated. These gases include carbon dioxide (CO2), carbon monoxide (CO), ammonia (NH3), ozone (O3), nitrogen dioxide (NO2), and sulfur dioxide (SO2). Most of these gases are air pollutants. ZnO wurtzoid clusters are used to represent ZnO nanoparticles. Gibbs free energy and enthalpy of reactions are evaluated. Evans–Polanyi principle is used to evaluate the activation energy that gives the best fit to the Arrhenius equation of the reaction. The results of solving the reaction rate equations are used to compare with experimental findings. The reaction of gases with the air before reaching the sensor surface is included. A comparison of calculated response time (10.5 s), recovery time (470 s), and reaction rate with available experimental results is performed (9 and 420 s respectively) for 50 ppm of ethanol at room temperature. From results above, Evans–Polanyi principle combined with Arrhenius equation can give acceptable results. The response time is inversely proportional to gas concentration, while recovery time is linearly proportional to the gas concentration. A correlation factor can relate reaction rate with the response.