Abstract: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… Show more
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