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Correlation of adsorbent cavity structure with adsorption behavior and interaction of long-chainα-olefin/paraffin on microporous adsorbents

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Nano Research 2023年第4期16卷 5721-5732页

作者： Ruihan Yang Fangyu Zhao Shafqat Ullah Xiao Chen Junxiang Ma Yuan Gao Yujun Wang Guangsheng Luo State Key Lab of Chemical Engineering Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Lu’an Chemical Group CO. LTD.Changzhi 046299China

Long-chainα-olefins have a high added value as important raw materials for many highly marketable ***-Tropsch synthesis products contain ultrahigh-contentα-olefins,which are of great value if the challenging separation ofα-olefin/paraffin is achieved through energy-saving ways,for which adsorption separation is an attractive *** of the most significant differences between the adsorption separation of long-chain and light hydrocarbons is the steric hindrance of the molecular ***,we propose a combination of window size,metal node spacing,and bending degree to quantitatively describe the adsorption cavity structure for the separation of long-chainα-olefin/*** general cavity structural characteristics of microporous materials with good separation performance for long-chainα-olefin/paraffin are *** selective adsorption of liquid C6 and C_(8)α-olefin/paraffin mixtures on CuBTC(BTC=benzene-1,3,5-tricarboxylate)was studied in detail to reveal the influence of the cavity structure on the adsorption and interaction using a combination of batch adsorption experiments and molecular simulation *** exhibited 360 and 366 mg/g olefin adsorption capacities for C6 and C8 linearα-olefins,*** adsorption energies were−0.540 and−0.338 eV for C8 linearα-olefin and paraffin,*** contributions of different types of interactions to the overall adsorption energy were quantified to illustrate the adsorption energy difference betweenα-olefin/paraffin and *** work provides a new understanding of the long-chain hydrocarbon adsorption behavior different from ethylene/ethane and propylene/propane,which guides the design of adsorbents forα-olefin/paraffin separation.

关键词： linearα-olefin adsorption cavity structure metal-organic framework liquid-phase adsorption molecular simulations principal orbital interaction

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Selective adsorption of liquid long-chainα-olefin/paraffin on Mg-MOF-74:Adsorption behavior and interaction mechanism

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Nano Research 2023年第1期16卷 1595-1605页

作者： Ruihan Yang Shafqat Ullah Xiao Chen Junxiang Ma Yuan Gao Yujun Wang Guangsheng Luo State Key Lab of Chemical Engineering Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Lu’an Chemical Group Co. Ltd.Changzhi 046299China

The liquid products of Fischer–Tropsch synthesis with a high content of linearα-olefins can act as valuable raw materials for increasing high added-valueα-olefin production if the challenging separation of long-chainα-olefin/paraffin is *** separation is an efficient alternative to energy-intensive ***,the selective adsorption behavior and interaction mechanism of liquidα-olefin/paraffin on Mg metal–organic framework(MOF)-74 were investigated using a combination of batch adsorption experiments and molecular simulation ***-MOF-74 exhibited 301 and 333 mg/g olefin adsorption capacities for C6 and C8 linearα-olefins in binary olefin/paraffin mixtures,respectively,and was still unsaturated at high olefin *** adsorption isotherms were analyzed and compared with the simulated results by configurational-bias grand canonical Monte Carlo(CB-GCMC)*** visualized adsorption sites by CB-GCMC simulation indicated that all adsorbates were arranged in hexagonal shapes and preferentially adsorbed by the vertex of the hexagon,where the metal node magnesium is *** adsorption energies were−1.456 and−0.378 eV for C8 linearα-olefin and paraffin,respectively,calculated by density functional theory simulation based on the visualized adsorption *** charge transfer was analyzed,and the contributions of different kinds of interactions to the overall adsorption energy were quantified by principle orbital interaction analysis to further reveal the difference in adsorption energy betweenα-olefin/paraffin and *** work also provides a general means to investigate the liquid adsorption performance and host–guest interactions in the adsorption or catalytic processes of nanoporous materials.

关键词： linearα-olefin metal-organic frameworks liquid-phase adsorption molecular simulations principle orbital interaction

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