کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6630944 | 1424938 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effects of incorporated oxygen and sulfur heteroatoms into ligands for CO2/N2 and CO2/CH4 separation in metal-organic frameworks: A molecular simulation study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Effects of incorporated oxygen and sulfur heteroatoms into ligands for CO2/N2 and CO2/CH4 separation in metal-organic frameworks: A molecular simulation study Effects of incorporated oxygen and sulfur heteroatoms into ligands for CO2/N2 and CO2/CH4 separation in metal-organic frameworks: A molecular simulation study](/preview/png/6630944.png)
چکیده انگلیسی
CO2 separations from flue gas and natural gas are important industrial issues. As energy-efficient alternative of traditional cryogenic method, equilibrium based CO2 separation by solid porous materials, i.e. metal organic frameworks (MOFs), has shown great potentials for CO2 separation. In this work, CO2/N2 and CO2/CH4 separation performance in three MOFs (UiO-67, Zr-BTDC, Zr-BFDC) with various heterocyclic ligands were investigated by grand canonical Monte Carlo (GCMC) simulations using first principle derived force field parameters. CO2/N2 and CO2/CH4 mixed gas separation results show that MOFs comprising oxygen heteroatoms on ligands (Zr-BFDC) is a promising material for CO2 separation from CO2/N2 and CO2/CH4 gas mixtures. Specifically, among the MOFs investigated, Zr-BFDC shows the highest uptake amounts of CO2 at low pressure range owing to high CO2 interaction affinity, while Zr-BTDC exhibits highest CO2 uptake amounts at high pressure range due to high accessible surface area. Moreover, Zr-BTDC and Zr-BFDC also show significantly enhanced CO2 selectivity over N2 and CH4 than their parent MOF, UiO-67, indicating their potential for practical CO2 separations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fuel - Volume 226, 15 August 2018, Pages 591-597
Journal: Fuel - Volume 226, 15 August 2018, Pages 591-597
نویسندگان
Jianbo Hu, Yang Liu, Jing Liu, Chenkai Gu, Dawei Wu,