1403/01/10
سعید یگانگی

سعید یگانگی

مرتبه علمی: استاد
ارکید: 0000-0003-0603-479X
تحصیلات: دکترای تخصصی
اسکاپوس: 9274963900
دانشکده: دانشکده شیمی
نشانی:
تلفن: 011-3530-2380

مشخصات پژوهش

عنوان
H2S separation from biogas by adsorption on functionalized MIL-47-X(X =−OH and−OCH3): A simulation study
نوع پژوهش
JournalPaper
کلیدواژه‌ها
Metal-Organic FrameworkSelectivityGrand Canonical Monte CarloAdsorptionProbability
سال
2019
مجله Applied Surface Science
شناسه DOI
پژوهشگران Vahid Sokhanvaran ، Maryam Gomar ، Saeid Yeganegi

چکیده

Monte Carlo molecular simulations in grand canonical ensemble were performed to study the H2S, CO2and CH4adsorption and separation on the MIL-47 and the functionalized MIL-47-X (X = -OH and -OCH3). The preferredsituation for the adsorption of gas molecules on the studied MOFs was also investigated. The calculated ad-sorption isotherms of CO2on the MIL-47 agreed well with the experimental uptakes. Furthermore, the simulatedadsorption selectivities of three MOFs for the CO2/CH4,H2S/CH4and H2S/CO2mixtures were in the order H2S/CH4>H2S/CO2>CO2/CH4. These MOFs had higher selectivity for H2S over CH4indicating that they can begood adsorbents for the H2S separation. The probability distribution of the adsorbed molecules showed that theguest molecules were more localized near the metal centers and functional groups.