کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
170833 458418 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT study of the dissociative adsorption of HF on an AlN nanotube
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
DFT study of the dissociative adsorption of HF on an AlN nanotube
چکیده انگلیسی

We have investigated the adsorption of hydrogen fluoride (HF) on the AlN nanotube surface using density functional theory in terms of energetic, structural and electronic properties. By overcoming energy barriers of 27.90–52.30 kcal/mol, HF molecule is dissociated into H and F species on the tube surface and its molecular structure is not preserved after the adsorption process. Dissociation energies have been calculated to be −52.57 and −70.10 kcal/mol. The process has negligible effect on the electronic and field emission properties of the AlN nanotube. This process may increase the solubility of AlN nanotubes.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 16, Issue 11, November 2013, Pages 985–989
نویسندگان
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