Due to importance of the gas uptake topic in environment and energy issues, this work was performed for investigating ozone (Oz) gas uptake by means of a beryllium oxide (BeO) nanoflake. To this aim, density functional theory (DFT) calculations and the quantum theory of atoms in molecules (QTAIM) analysis were performed. The monolayer BeO nanoflake was decorated by a HEME-like N4Fe region to prepare an interacting region towards the Oz uptake. Accordingly, three models were optimized based on configurations of Oz molecule relaxation at the BeO surface, in which two types of O ... Fe and O ... N interactions were observed. In this case, Oz3@BeO model was involved with two mentioned types of interactions and three occurred interaction between Oz and BeO making it as the strongest bimolecular formation model of Oz@BeO. Moreover, electronic molecular orbital features indicated that the models formations could be also related to sensor functions by variations of electric conductivity because of Oz gas uptake. As a consequence, the investigated BeO nanoflake of this work was proposed for employing in Oz gas uptake for different purposes.
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