کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5353944 1503680 2013 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional theory calculations on the adsorption of formaldehyde and other harmful gases on pure, Ti-doped, or N-doped graphene sheets
ترجمه فارسی عنوان
محاسبات تئوری عملکردی در جذب فرمالدئید و سایر گازهای مضر روی صفحات گرافن خالص، تیتانیوم یا نانوذرات
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
Understanding the interaction mechanisms of CO, NO, SO2, and HCHO with graphene are important in developing graphene-based sensors for gas detection and removal. In this study, the effects of doped Ti or N atom on the interaction of these gases with graphene were investigated by density functional theory calculations. Analyses of adsorption energy, electron density difference, and density of states indicated that the doped Ti atom could greatly improve the interaction of gas molecules with graphene. The Ti-doped graphene sheet demonstrated selective gas absorption. The order of interaction between the gas molecules and the Ti-doped graphene sheet was as follows: SO2 > NO > HCHO > CO. By contrast, the N-doped graphene sheet did not exhibit apparent selective gas absorption. These results imply that the Ti-doped graphene sheet is more effective than the N-doped graphene sheet in detecting and removing gas molecules because of its high selectivity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 283, 15 October 2013, Pages 559-565
نویسندگان
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