عنوان
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A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheets
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نوع پژوهش
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مقاله چاپشده در مجلات علمی
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کلیدواژهها
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catalysis; boron nitride nanosheet; NO reduction; metal-free; DFT.
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چکیده
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Using the dispersion-corrected DFT calculations, the catalytic reduction of NO molecules to N2O is investigated over Al- and P-doped hexagonal boron nitride nanosheets (h-BNNS). It is found that NO dissociation over both these surfaces needs a very large energy barrier, which indicates it cannot proceed at normal temperature. In contrast, the results show that NO molecules can be easily reduced into N2O via a dimer mechanism. The obtained activation energies reveal that the catalytic activity of Al-doped h-BNNS is better than that of P-doped one, mainly due to the moderate coadsorption energies of NO molecules over this surface.
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پژوهشگران
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صفا حیدری (نفر سوم)، سهیلا اسداللهی (نفر دوم)، مهدی اسرافیلی دیزجی (نفر اول)
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