کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7961403 1513930 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Decomposition of methanol on nanosized tube of magnesium oxide: A theoretical study
ترجمه فارسی عنوان
تجزیه متانول در لوله نانوسیمهای اکسید منیزیم: یک مطالعه نظری
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
چکیده انگلیسی
The interaction of a methanol molecule with an MgO nanotube was investigated by using density functional calculations. It was mainly found that (1) the adsorption process is associative in the exterior surface and dissociative at the ends of the tube; (2) in the most stable states, calculated adsorption energies are about −29.5 and −35.6 kcal/mol for associative and dissociative adsorptions, respectively; (3) a small barrier energy of 5.6 kcal/mol must be overcome to get the final structure in dissociative process; (4) cleavage of O-H bond of methanol is more favorable than C-O bond cleavage about 7.0 and 8.5 kcal/mol, thermodynamically and kinetically, respectively; (5) the dissociative processes influence the electronic properties of MgO nanotube more than associative processes; and (6) HOMO/LUMO gap of the tube is significantly reduced from 4.63 to 3.94 eV upon the O-H cleavage.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 79, November 2013, Pages 182-186
نویسندگان
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