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.
Carbon monoxide (CO) is known as a deathful gas produced by burning of hydrocarbons in a lack of enough oxygen, in which breathing CO leads to serious issues on human life health quality. Therefore, adsorption of CO gas is an essential task for diagnosis or removal of this dreadful gas in environment. To do this, a HEME-like model of iron-nitrogen-doped beryllium oxide (FeNBeO) monolayer was investigated for adsorbing CO gas by performing density functional theory (DFT) calculations. Two models were obtained for this process, in which relaxation of CO with C-head or O-head towards Fe region of monolayer. The results indicated that the formation of FeNBeO-CO model could be achieved more favorable than the formation of FeNBeO-OC model. The obtained optimized geometers and energies all approved this achievement for favorability of FeNBeO-CO model formation. Moreover, molecular orbital based electronic features indicated variations of such features for the models upon adsorption of CO substance, in which the models could be detectable in a sensor function for the existence of CO gas in the environment. As a consequence, the investigated FeNBeO monolayer could be proposed useful for adsorption of CO gas at least for the CO deathful gas diagnosis purposes.
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