کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5372867 1504190 2016 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Gas adsorption, energetics and electronic properties of boron- and nitrogen-doped bilayer graphenes
ترجمه فارسی عنوان
جذب گاز، انرژی و خواص الکترونیکی گرافن دو طرفه دو طرفه بور و نیتروژن
کلمات کلیدی
جذب گاز، گرافین دو لایه دوطرفه، نظریه تراکم عملکردی،
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی

We study stabilities and electronic properties of several environmental polluting or toxic gas molecules (CO, CO2, NO, and NO2) adsorbed on B and N atoms in bilayer graphene using first-principles electronic-structure calculations. We find that NO and NO2 molecules can be bound chemically on B-doped bilayer graphene with large adsorption energies, while CO and CO2 molecules are not adsorbed chemically on B-doped one. In the case of the N-doped graphene, all four gases do not bind with chemical bonds but adsorb rather physically with small adsorption energies at long distances between gases and graphene. The adsorptions of NO and NO2 molecules on B-doped bilayer graphene induce the acceptor states above the Fermi energy, and we also find that the charge transfer takes place when the NO and the NO2 molecules are adsorbed. Thereby, the B-doped bilayer graphene is expected to be useful for NO and NO2 gas sensor materials.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 478, 20 October 2016, Pages 55-61
نویسندگان
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