Abstract
Following an experimental work, we investigated the sensing performance of a zinc oxide nanosheet (ZnON) in detection of the toxic chlorobenzene (CB) gas using dispersion-corrected TPSS, M06-2X, ωB97X-D, PBE, and B3LYP density functionals. We showed that the pristine ZnON cannot sense the CB gas, but the Pt atom decoration on the ZnON surface significantly increases the ZnON sensitivity in agreement with the experimental results. The calculated Pt@ZnON sensing response is in the range of 36–52 which is in good agreement with the experimental value of 30. Also, we investigated the selectivity, recovery time, and solvent effects. We introduced a theoretical methodology which can interpret the experimental observations at the molecular level. Based on our calculations, the Pt@ZnON paves the way for CB sensor development.
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