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A pillared-layer metal-organic framework for efficient separation of C_(3)H_(8)/C_(2)H_(6)/CH_(4) in natural gas

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Chinese Journal of Chemical Engineering 2022年第2期35卷 10-16页

作者： Pengtao Guo Miao Chang Tongan Yan Yuxiao Li dahuan liu State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China

Metal-organic frameworks(MOFs)have great potentials as adsorbents for natural gas purification.However,the trade-off between selectivity and adsorption capacity remains a challenge.Herein,we report a pillared-layer metal-organic framework Ni(HBTC)(bipy)for efficiently separating the C_(3)H_(8)/C_(2)H_(6)/CH_(4) mixture.The experimental results show that the adsorption capacity of C_(3)H_(8) and C_(2)H_(6) on Ni(HBTC)(bipy)are as high as 6.18 and 5.85 mmol·g^(-1),while only 0.93 mmol·g^(-1) for CH_(4) at 298 K and 100 kPa.Especially,the adsorption capacity of C_(3)H_(8) at 5 kPa can reach an unprecedented 4.52 mmol·g^(-1) and for C_(2)H_(6) it is 1.48 mmol·g^(-1) at 10 kPa.The ideal adsorbed solution theory predicted C_(3)H_(8)/CH_(4) selectivity is as high as 1857.0,superior to most of the reported materials.Breakthrough experiment results indicated that material could completely separate the C_(3)H_(8)/C_(2)H_(6)/CH_(4) mixture.Therefore,Ni(HBTC)(bipy)is a promising material for separation of natural gas.

关键词： Adsorption Light hydrocarbons Metal-organic framework Natural gas Selectivity Separation

Recycling of stainless steel pickling wastewater and polyethylene terephthalate plastic: A total-waste synthesis of metal-organic framework

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Progress in Natural Science:Materials International 2023年第4期33卷 478-485页

作者： Xudong Zhao Linshuai Zhang Baosheng liu Chengwei Zhang Huifang Zhao Chong-Chen Wang dahuan liu College of Chemical Engineering and Technology Taiyuan University of Science and Technology College of Materials Science and Engineering Engineering Research Center for Magnesium Alloy of Shanxi Province Taiyuan University of Science and Technology State Key Laboratory of Organic-Inorganic Composites College of Chemical Engineering Beijing University of Chemical Technology Beijing Key Laboratory of Functional Materials for Building Structure and Environment Remediation Beijing University of Civil Engineering and Architecture

Metal-organic frameworks(MOFs) attract considerable interests in various fields while relatively high cost limits their industrial-level use. Herein, we proposed a total-waste preparation route for Fe/Cr-MIL-88B(MIL, Mat erial Institut Lavoisier), in which stainless steel pickling wastewater(PW) and waste polyethylene terephthalate(PET)act the total raw materials. Interestingly, PET is easily decomposed to terephthalic acid(H2BDC) under the strong acid environment of PW. Benefited from that, the formation of MOFs from PET and PW can be achieved via one-pot hydrothermal reaction, superior to the traditional two-step method. The obtained MIL-88B exhibits long-term acid/base stability and high removal efficiency for zirconium(Ⅳ) ion. Besides, the structure and adsorption performance of the products are not controlled by the discharge batch of the pickling wastewater, indicating the feasibility for continuous production in industry. Thus, our work provides a feasible route for preparing low-cost MOFs and recycling industrial wastes.

关键词： Adsorption Industrial waste Metal-organic framework Resource recycle

Large-scale simulations of CO_(2) diffusion in metal-organic frameworks with open Cu sites

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Chinese Journal of Chemical Engineering 2022年第2期35卷 1-9页

作者： Tongan Yan Minman Tong Qingyuan Yang dahuan liu Yandong Guo Chongli Zhong State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 221116China College of Mathematics Science Bohai UniversityJinzhou 121013China State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjin 300387China

Understanding CO_(2) diffusion behavior in functional nanoporous materials is beneficial for improving the CO_(2) adsorption,separation,and conversion performances.However,it is a great challenge for studying the diffusion process in experiments.Herein,CO_(2) diffusion in 962 metal–organic frameworks(MOFs)with open Cu sites was systematically investigated by theoretical methods in the combination of molecular dynamic simulations and density functional theory(DFT)calculations.A specific force field was derived from DFT-D2 method combined with Grimme’s dispersion-corrected(D2)density functional to well describe the interaction energies between Cu and CO_(2).It is observed that the suitable topology is conductive to CO_(2) diffusion,and 2D-MOFs are more flexible in tuning and balancing the CO_(2) adsorption and diffusion behaviors than 3D-MOFs.In addition,analysis of diffusive trajectories and the residence times on different positions indicate that CO_(2) diffusion is mainly along with the frameworks in these MOFs,jumping from one strong adsorption site to another.It is also influenced by the electrostatic interaction of the frameworks.Therefore,the obtained information may provide useful guidance for the rational design and synthesis of MOFs with enhanced CO_(2) diffusion performance for specific applications.

关键词： Metal-organic frameworks Open Cusites Molecular simulations Carbon dioxide Diffusion

High-throughput computational screening of Cu-MOFs with open metal sites for efficient C_2H_2/C_2H_4 separation

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Green Energy & Environment 2020年第3期5卷 333-340页

作者： Lei liu Lei Wang dahuan liu Qingyuan Yang Chongli Zhong State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China State Key Laboratory of Separation Membranes and Membrane Processes TianGong UniversityTianjin 300387China

Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer industry.Due to the low compression limit of C_2H_2,there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient conditions.In this paper,we provided a high-throughput screening strategy to study porous metal-organic frameworks(MOFs)containing open metal sites(OMS)for C_2H_2/C_2H_4 separation,followed by a rational design of novel MOFs in-silico.A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards guest molecules.From a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs,three materials were identified with excellent separation performance.The structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5-10?and pore volume in-between 0.3-1.0 cm^3 g^(-1).Based on the systematic screening study result,three novel MOFs were further designed with the incorporation of fluorine functional group.The results showed that Cu-OMS and the-F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C_2H_2 over C_2H_4,leading to a remarkable improvement of C_2H_2 separation performance of the materials.The findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C_2H_2/C_2H_4 separation.

关键词： Acetylene and ethylene Metal-organic frameworks Open metal sites Large-scale computation Materials design

基于机器学习的MOFs材料研究进展:能源气体吸附分离

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化工学报 2024年第4期75卷 1370-1381页

作者：文一如付佳刘大欢北京化工大学有机-无机复合材料国家重点实验室北京100029 青海大学化工学院青海西宁810016

金属有机框架(MOFs)由于其高孔隙率和超高的比表面积在气体吸附和分离领域受到广泛关注,金属有机框架数据库也因此丰富。使用高通量计算筛选方法可以提供丰富的结构性质和性能数据,有利于从大量的金属有机框架材料中筛选具有高性能的材... 详细信息

金属有机框架(MOFs)由于其高孔隙率和超高的比表面积在气体吸附和分离领域受到广泛关注,金属有机框架数据库也因此丰富。使用高通量计算筛选方法可以提供丰富的结构性质和性能数据,有利于从大量的金属有机框架材料中筛选具有高性能的材料。为了充分挖掘数据内的信息,将机器学习用作辅助工具,可以揭示隐含的金属有机框架结构和性能关系;能够对金属有机框架材料在不同应用中的性能趋势有更多的理解。特别是在气体储存和分离方面,机器学习方法也被广泛应用。从适用于机器学习工作的金属有机框架的描述符,利用机器学习方法筛选及预测材料性质等方面综述了机器学习预测和设计应用于可燃气体吸附分离的金属有机框架材料的最新研究进展,加快金属有机框架的设计和开发步伐,指引材料的合成方向和规律,降低了人力物力成本。

关键词： MOFs 吸附分离计算机模拟机器学习

A thiophene-containing covalent triazine-based framework with ultramicropore for CO2 capture

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Journal of Energy Chemistry 2017年第5期26卷 902-908页

作者： Keke Wang Yuanzhe Tang Qin Jiang Youshi Lan Hongliang Huang dahuan liu Chongli Zhong State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China State Key Laboratory of Separation Membranes and Membrane Processes Tianjin Polytechnic UniversityTianjin 300387China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China

In this work, a 2D covalent triazine-based framework was prepared by using 1,3-dicyanobenzo[c]thiophene（DCBT） as monomer to effectively capture CO. The resulting CTF-DCBT was characterized by FT-IR, XPS, PXRD, elemental analysis, SEM, TEM, and Nadsorption-desorption.The results indicate that CTF-DCBT is partially crystalline and has ultramicropore（6.5 A?） as well as high heteroatom contents（11.24 wt% and 12.61 wt% for N and S, respectively）. In addition, the BET surface area and total pore volume of CTF-DCBT are 500 m/g and 0.26 cm/g, respectively. CTF-DCBT possesses excellent thermal stability（450 °C） and chemical stability towards boiling water, 4 M HCl, and 1 M Na OH.The COadsorption capacity of CTF-DCBT is 37.8 cm/g at 1 bar and 25 °C. After six adsorption-desorption cycles, there is no obvious loss of COuptake observed. Due to the ultramicropore and high heteroatom contents, CTF-DCBT has high isosteric heats of adsorption for COand high selectivities of COover Nand CH. At 25 °C, the CO/Nand CO/CHselectivities are 112.5 and 10.3, respectively, which are higher than those of most POFs. Breakthrough curves indicate that CTF-DCBT could effectively separate CO/Nand CO/CHmixtures.

关键词： Covalent triazine-based framework Ultramicropore Adsorption Carbon dioxide

Nitrogen-rich porphyrinic metal-organic frameworks synthesized by postsynthetic metathesis: from inert material to active catalyst

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Science China Chemistry 2016年第8期59卷 975-979页

作者： dahuan liu Xuan Wang Ying-Pin Chen Shuai Yuan Chongli Zhong Hong-Cai Zhou Department of Chemistry Texas A&M University College Station Texas 77843-3255 USA State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology Beijing 100029 China Department of Material Science and Engineering Texas A&M University College Station Texas 77842 USA

With the aid of a postsynthetic metathesis method, an inert nitrogen-rich porphyrinic metal-organic framework can exhibit a high catalytic activity in one-pot deacetalization-Knoevenagel condensation reaction.

关键词：金属有机骨架惰性物质活性催化剂复分解反应 Knoevenagel缩合反应合成卟啉富氮

A Fluorescent Zirconium-Based Metal-Organic Framework for Selective Detection of Nitro Explosives and Metal Ions

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Chinese Journal of Chemistry 2017年第7期35卷 1091-1097页

作者： YuanzheTang Hongliang Huang Yaguang Peng Qunqun Ruan KekeWang Pengda Yi dahuan liu Chongli Zhong Beijing Advanced Innovation Center for Soft Matter Science and Engineering State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology Beo'ing 100029 China

In this work, a new porous Zrobased metal-organic framework （MOF） with a large Brunner-Emmet-Teller （BET） surface area was prepared by the solvothermal method using 4,4＇-（naphthalene-1,4-diyl）dibenzoic acid （NDDA） as the organic ligand, and the luminescent detection performance was studied systematically. The experiments comb- ing with computations indicate that the as-synthesized material can sensitively and selectively detect nitro explo- sives and metal ions, especially for 2,4,6-trinitrophenol （TNP） and Fe3＋, due to the possible electron transfer from inorganic moieties to organic moieties with naphthalene part. Interestingly, owing to its high porosity and large sur- face area, this Zr-MOF showed quick luminescent response time （in 1 min） for TNP and Fe3＋. The results obtained may provide useful information for the design of MOFs with the large permanent porosity in sensing applications for large molecules in the future.

关键词： metal-organic framework detection capacity Fe3＋ ion nitro explosives

X-RAY STUDY ON TITANIUM NITRIDE FILMS DEPOSITED BY VCAD METHOD

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Transactions of Nonferrous Metals Society of China 1992年第1期2卷 65-68页

作者： liu Xingcheng Yuan Zhenhai Dai dahuan Guangzhou Research Institute of Nonferrous Metals 51005Guangzhou China

TiN films deposited by the VCAD method at the substrate of stainless steel and superhigh speed tool steels are uniform and dense.Their colour,orientation and lattice parameter depend on deposited condition The lattice structure of deposited film,the change of the lattice parameter and its preferred orientation were studied by the XRD method,different behaviours of TiNx film were analysed.The lattice parameter of TiNx films is increased with the nitrogen content and The colour of TiNx film is strongly related to the content of Nitrogen also.The change of preferred orientation depends mainly on the Bias.

关键词： VCAD method TiN Film X-ray