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چکیده
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In this work, the adsorption of ozone molecule on Fe, Co and Ni doped boron nitride nanosheets (BNNSs) were investigated using density functional theory. The most stable adsorption configurations, charge transfer and adsorption energy of ozone molecule on pure and doped BNNSs are calculated. It is shown that ozone molecule has no remarkable interaction with pure boron nitride nanosheet, it tends to be chemisorbed on Fe, Co and Ni doped BNNSs with adsorption energy in the range of 249.4 to 686.1 kJ/mol. In all configurations, the adsorption of ozone molecule generates a semiconductor by reducing Eg in the pure and Fe, Co and Ni doped boron nitride nanosheet. It shows that the conductance of BNNSs change over the adsorption of ozone molecule. The obtained results in this study can be used in developing BNbased sheets for ozone molecule removal.
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