Ab initio quantum mechanical study of tin dioxide as a carbon monoxide detector

In this study ab initio quantum mechanical calculations (DFT–GGA approximation) were performed to investigate adsorbing properties of tin dioxide as a gas detector. The most relevant carbon monoxide adsorption sites are analyzed by estimating of their adsorption energy. The experimental measurements for gas detection along with our findings show that the Sn+ sites are the best location for CO molecules to react with the sensor’s surface

کلیدواژه ها:

Ab initio ، DFT ، Gas Sensor ، Tin dioxide ، Carbon monoxide