مشخصات پژوهش

عنوان	A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	CO oxidation; boron nitride nanosheet; Eley–Rideal (ER) mechanism; Langmuir–Hinshelwood (LH) mechanism; graphene
چکیده	Density functional theory calculations are performed to compare catalytic oxidation of CO molecule over Al- and P-embedded hexagonal boron nitride nanosheet (h-BN). It is found that the Al and P adatom can be stably anchored on the boron-vacancy site of h-BN, as evidenced by a relatively large adsorption energy and charge-transfer value. According to our findings, the oxidation of CO over these surfaces proceeds via the Langmuir–Hinshelwood mechanism, followed by the elimination of the remaining atomic O by another CO molecule. Meanwhile, the stronger adsorption of O2 than CO avoids poisoning of the active site of both surfaces. The results of the present study indicate that Al-doped h-BN exhibits higher catalytic activity for CO oxidation than P-doped one, which may provide a valuable guidance on design metal-free catalysts to remove toxic CO molecules.
پژوهشگران	مهدی اسرافیلی دیزجی (نفر اول)، سهیلا اسداللهی (نفر دوم)