کد مقاله کد نشریه سال انتشار مقاله انگلیسی ترجمه فارسی نسخه تمام متن
49215 46724 2016 5 صفحه PDF ندارد دانلود رایگان
عنوان انگلیسی مقاله
Methane formation mechanism in methanol to hydrocarbon process: A periodic density functional theory study
ترجمه فارسی عنوان
مکانیسم تشکیل مگان در متانول به فرآیند هیدروکربن: یک نظریه کاربردی دانسیته فصلی
کلمات کلیدی
مکانیسم تشکیل متان در متانول به هیدروکربن شده: تراکم دوره مطالعه نظریه تابعی
Methanol to hydrocarbon; Methane formation; Arene alkylation; Density functional theory; Hydrocarbon pool mechanism
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
چکیده انگلیسی


• Methane formation from C7H9+ to C12H19+ in MTH process have been investigated.
• Methane is formed via H transfer from ring carbon to the carbon of methyl group.
• The formation of methane can be interpreted by hydrocarbon pool mechanism.
• The calculated energy barriers for methane formation vary from 101 to 174 kJ/mol.

Methane is an important product in methanol to hydrocarbon (MTH) process and its formation mechanism over HZSM-5 was investigated by applying periodic density functional theory. The results show that the carbocations of C7H9+–C12H19+ are important intermediates in MTH process and methane is formed via one intramolecular hydrogen transfer reaction of these intermediates from ring carbon to the carbon of methyl group. The activation energies for methane formation increase from 101 to 174 kJ/mol with increasing methyl groups in protonated methylbenzenes. The data indicate that methane has similar formation mechanism as ethene and propene, i.e. via hydrocarbon pool mechanism.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Communications - Volume 75, 5 February 2016, Pages 45–49
نویسندگان
, , , , ,