مهندسی شیمی ایران

مهندسی شیمی ایران

بررسی محاسباتی هیدروژناسیون مونوکسیدکربن برروی سطح کاتالیستی (001) کوارتز آلفا بااستفاده‌از نظریۀ تابعی چگالی

نوع مقاله : مقاله پژوهشی

نویسندگان
1 کارشناسی ارشد شیمی کاربردی، دانشگاه صنعتی امیرکبیر
2 استادیار شیمی، دانشگاه صنعتی امیرکبیر
3 دانشجوی دکتری شیمی کاربردی، دانشگاه صنعتی امیرکبیر
4 استاد شیمی، دانشگاه صنعتی امیرکبیر
چکیده
افزایش تقاضا برای دست‌یابی به سوختهای پاک و محصولات مفید، علاقهبه یافتن کاتالیستهای فعال و انتخابی را- برای تبدیل مونوکسید کربن به محصولات مطلوب- ایجاد کرد. فرایند هیدروژناسیون کربن مونوکسید اغلب بااستفادهاز کاتالیستهایی به زنجیرههای هیدروکربنی مایع پلیمریزه میشود. در این پژوهش، محاسبات تئوری تابعی چگالی (DFT) برای بررسی سازوکار واکنش سنتز فیشر- تروپش برروی سطح کاتالیستی سیلیکا استفاده شدهاست. سیلسیم دیاکسید بهعنوان مادهای کاتالیزوری شناخته می‌شود که می‌تواند سطحی مناسب برای هیدروژنهکردن مولکول مونوکسید کربن و درنتیجه، کمشدن میزان آلایندههای موجود در هواکره باشد. بههمین دلیل، دراین مطالعه به بررسی محاسبات ترمودینامیکی کلیۀ واکنشهای مربوطبه هیدروژناسیون مونوکسیدکربن برروی پایدارترین حالت سیلیکا (کوارتز آلفا) بهعنوان کاتالیزور و تبدیل آن به محصولات کاربردیتر مانند متانول و متان پرداخته‌شد. پساز بررسی مسیرهای تولید متانول و متان، مشخص شد که تولید متانول گرمازا و مرحلۀ تولید  COHدر آن، بهعنوان مرحلۀ تعیینکنندۀ سرعت است و در مورد مسیر متان نیز که فرایندی گرماگیر است، مرحلۀ CH+H مرحلۀ تعیینکنندۀ سرعت است؛ نتایج نشان می‌دهد که تشکیل متانول درمقایسهبا دیگر محصولات مطلوبتر است.
کلیدواژه‌ها

موضوعات


عنوان مقاله English

Computational Study of Carbon Monoxide Hydrogenation on α-SiO2 (001) Catalytic Surface Using density Functional Theory

نویسندگان English

M. S. Kakavand 1
S. Sarabadani Tafreshi 2
M. Torkashvand 3
M. Abdouss 4
1 M. Sc. in Applied Chemistry, Amirkabir University of Technology (Tehran Polytechnic)
2 Assistant Professor of Chemistry, Amirkabir University of Technology (Tehran Polytechnic)
3 Ph. D. Student of Applied Chemistry, Amirkabir University of Technology (Tehran Polytechnic)
4 Professor of Chemistry, Amirkabir University of Technology (Tehran Polytechnic)
چکیده English

The increasing demand to obtain clean fuels and useful products has created an interest in finding active and selective catalysts for the conversion of carbon monoxide into desired products. The hydrogenation process of carbon monoxide is often polymerized into liquid hydrocarbon chains using catalysts. In this research, density functional theory (DFT) calculations have been used to investigate the reaction mechanism of Fischer-Tropsch synthesis on the catalytic surface of silica. Silicon dioxide is known as a catalytic substance that can be a suitable surface for hydrogenating the carbon monoxide molecule and thus reducing the amount of pollutants in the atmosphere. For this reason, in this study, we investigate the thermodynamic calculations of all reactions related to the hydrogenation of carbon monoxide on the most stable form of silica (alpha quartz) as a catalyst and its conversion into more useful products such as methanol and methane.

کلیدواژه‌ها English

Hydrogenation
Carbon Monoxide
Catalyst
Silicon Dioxide
Density Functional Theory
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