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مهدی اسرافیلی دیزجی

مهدی اسرافیلی دیزجی

مرتبه علمی: استاد
ارکید:
تحصیلات: دکترای تخصصی
اسکاپوس:
دانشکده: دانشکده علوم پایه
نشانی:
تلفن:

مشخصات پژوهش

عنوان
Catalytic role of B atoms in CO oxidation on B-doped graphene
نوع پژوهش
JournalPaper
کلیدواژه‌ها
graphene; catalyst; CO oxidation; B-doping; DFT
سال
2021
مجله Chemical Physics Letters
شناسه DOI
پژوهشگران Mehdi D. Esrafili ، Parisa Mousavian

چکیده

We have performed periodic first-principles calculations to examine the catalytic activity of B-doped graphene in oxidation of CO to CO2. It is found that B atoms of B-doped graphene can provide active sites to adsorb CO and O2 molecules. Based on our results, the termolecular Eley-Rideal (TER) pathway is the most energetically relevant mechanism for the CO + O2 reaction. Compared with the single noble-metal catalysts, B-doped graphene exhibits exceptional catalytic performance to oxidize CO molecules at normal temperatures. The findings can provide guidelines for designing active metal-free catalysts by doping of graphene.