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SSRN 2023年

作者： Li, Zhiqian Yang, Xue Fang, Qi Cheng, Tao Zhang, Zining Zhang, Hongjuan Tang, Jing Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular Engineering East China Normal University Shanghai200062 China Research Institute of Petroleum Processing SINOPEC Beijing China State Key Laboratory of Petroleum Molecular and Process Engineering SKLPMPE Sinopec Research Institute of Petroleum Processing Co. LTD. Beijing100083 China East China Normal University Shanghai200062 China Institute of Eco-Chongming Shanghai202162 China Xinjiang University China

The development of efficient and selective catalysts for electroreduction of carbon dioxide (CO2) is crucial for achieving sustainable cycles and carbon neutrality. Electroreduction of CO2 to C2+ products not only mitigate environmental issues by reducing the concentration of CO2 in atmosphere but also provide high-value chemicals for modern industry. In this study, we synthesized CuO nanosheets (CuO NS) via simple hydrothermal method and modified its electron structure by in-situ boron doping to produce B-CuO NS catalyst. As a result, XPS spectra revealed the success doping of B into CuO NS, and B-CuO NS displayed a higher performance for electroreduction of CO2 compared with original CuO NS. The optimized B-CuO NS catalyst exhibits a Faradaic efficiency of 54.78% for C2+ production at -1.2 V (vs. RHE). Based on the structural characterization and DFT calculations, the introduction of B increases the charge density of Cu, which could process free electrons to adsorbing *CO. Thanks to the easier adsorbing of *CO on B-CuO NS as well as the lower adsorption energy of *CO on Cu, C-C coupling reaction was promoted to produce more C2+ products. This work shows a rational design strategy for developing efficient catalysts for electroreduction of CO2. © 2023, The Authors. All rights reserved.

关键词： Carbon dioxide

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Highly Efficient One-Pot Bioethanol Production from Corn Stalk with Biocompatible Ionic Liquids

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SSRN 2022年

作者： Zhu, Qingqing Lu, Xingmei Gao, Die Yan, Dongxia Tang, Jing Cheng, Xiujie EI Sayed, Ibrahim EI Tantawy El-Gendy, Nour Sh Xin, Jiayu Zhang, Suojiang Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and Engineering State Key Laboratory of Multiphase Complex Systems Innovation Academy for Green Manufacture Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China Sino Danish College University of Chinese Academy of Sciences Beijing100049 China Langfang Technological Centre of Green Industry Langfang065006 China Chemistry Department Faculty of Science Menoufia University Shebin El-Kom Egypt Nasr City CairoPO 11727 Egypt 6th of October City GizaPO 12566 Egypt Henan University Zhengzhou450001 China

The transformation of lignocellulose into biofuel is of great significance as the world’s nonrenewable resources run down. However, the efficiency of ionic liquids (ILs) and the cost caused by washing and separation of ILs are urgent problems that need to be solved. In this work, one-pot bioethanol production with biocompatible ionic liquids was proposed. We found that the crystallinity (from 0.68 to 0.43) and thermal stability (initial decomposition temperature from 280°C to 275°C and melting point decreased) of corn stalk after being pretreated by [Ch][Gly] trend to become easier to depolymerization characterized by XRD, TGA, and DSC. Under a one-pot process, [Ch] [Gly] pretreatment efficiency could achieve a 9-fold sugar yield, i.e., 324.7 mg glucose/PU [Ch] [Gly] and 131.8 mg xylose/PU [Ch] [Gly] (1PU IL=10 g, 3 wt% [Ch] [Gly] aqueous). The conditions for the whole process were optimized (pretreatment: 140°C, 2h, 10 wt% biomass loading, 3 wt% [Ch][Gly];saccharification: 50°C, 120 h, 25 mL water, 1 MPa CO2 pressure, 40 mg enzymes/g biomass;fermentation: 30 wt% yeast loading ) and the glucose, xylose, and bioethanol yield could be up to 80%, 79%, and 84%, respectively. Besides, we found that the accessibility and lignin distribution were important to determining enzymatic digestibility by LSCM and BET. Increasing surface area and pore size could enhance accessibility for enzymes to attack cellulose and hemicellulose. © 2022, The Authors. All rights reserved.

关键词： Biomass

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Precise Helium Sieving from Hydrogen Using Fluorine-Decorated Carbon Hollow Fiber Membranes

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Angewandte Chemie 2024年第33期136卷

作者： Qi Wu Lu Liu Yang Jiao Zhenyuan Li Ju Bai Prof. Xiaohua Ma Prof. Shuangjiang Luo Prof. Suojiang Zhang CAS Key Laboratory of Green Process and Engineering Beijing Key Laboratory of Ionic Liquids Clean Process Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China State Key Laboratory of Separation Membranes and Membrane Processes National Center for International Joint Research on Membrane Science and Technology Tiangong University Tianjin 300387 China

Separating helium (He) and hydrogen (H 2 ), two gases that are extremely similar in molecular size and condensation properties, presents a formidable challenge in the helium industry. The development of membranes capable of precisely differentiating between these gases is crucial for achieving large-scale, energy-efficient He/H 2 separation. However, the limited selectivity of current membranes has hindered their practical application. In this study, we propose a novel approach to overcome this challenge by engineering submicroporous membranes through the fluorination of partially carbonized hollow fibers. We demonstrate that the fluorine substitution on the inner rim of the micropore walls within the carbon hollow fibers enables tunability of the microporous architecture. Furthermore, it enhances interactions between H 2 molecules and the micropore walls through the polarization and hydrogen bonding induced by C−F bonds, resulting in simultaneous improvements in both He/H 2 diffusivity and solubility selectivities. The fluorinated HFM-550-F-1 min membrane exhibits exceptional mixed-gas separation performance, with a binary mixed-gas He/H 2 selectivity of 10.5 and a ternary mixed-gas He/(H 2 +CO 2 ) selectivity of 20.8, at 40 bar feed pressure and 35 °C, surpassing all previously reported polymer-based gas separation membranes, and remarkable plasticization resistance and long-term continuous stability over 30 days.

关键词： Gas separation membranes Hollow fiber membranes Carbon molecular sieves Fluorination Helium recovery

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Ethanol-regulated synthesis of aluminum−tannic acid network nanofiltration membranes with improved performance for antibiotic removal

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Desalination 2025年 613卷

作者： Ying Zhang Luying He Man Xu Cunwen Wang Yanbo Li Hubei Key Laboratory of Novel Reactor and Green Chemical Technology Key Laboratory for Green Chemical Process of Ministry of Education State Key Laboratory of Green and Efficient Development of Phosphorus Resources School of Chemical Engineering and Pharmacy Wuhan Institute of Technology Wuhan 430072 China Engineering Research Center of Environmental Materials and Membrane Technology of Hubei Province Wuhan Hubei China

Metal-polyphenol networks, formed by the coordination between metal ions and polyphenolics, have been applied for nanofiltration membrane fabrications. However, the current reported MPN membranes were not dense enough to remove smaller molecules. To obtain nanofiltration membranes with low molecular weight cut-offs (MWCOs), the membranes were constructed from tannic acid (TA) and metal ions through ethanol regulation in this work. The influences of the type of metal ions and the solvent of the coating solutions on the membrane performance were investigated. Al ion have smaller size, higher charge number, and stronger binding energy with polyphenol, resulting in dense membranes compared with Cu 2+ , Co 2+ , and Ni 2+ ions. The phenolic hydroxyl groups in TA molecules are less ionized in ethanol than in water, and the π-π* interaction of TA in ethanol is stronger than in water. The TA ethanol solution coating resulted in membranes with a thicker selective layer. The membranes prepared in TA ethanol solution were denser, with lower permeances and higher rejections. The optimized Al 3+ -TA/PSF membrane had a permeance of around 14.3 Lm −2 h −1 bar −1 , with a MWCO down to 188 Da, corresponding to a small pore size of around 0.45 nm. Compared with the reported MPN membranes, this membrane had a much smaller MWCO and a higher permeance, exhibiting the advantages of this method. The performance of antibiotic removal was comparable with commercial polyamide membrane NF270, indicating the membrane might have the potential for micro-pollutant (antibiotics) removal.

关键词： Tannins

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All-silica zeolites screening for capture of toxic gases from molecular simulation

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Chinese Journal of Chemical engineering 2019年第1期27卷 174-181页

作者： Zhiguo Yan Sai Tang Xumiao Zhou Li Yang Xingqing Xiao Houyang Chen Yuanhang Qin Wei Sun Key Laboratory of Green Chemical Process of Ministry of Education Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei ProvinceSchool of Chemical Engineering and PharmacyWuhan Institute of Technology Department of Chemical and Biomolecular Engineering North Carolina State University Department of Chemical and Biological Engineering State University of New York at Buffalo

The exhaust gases, including SO_2,NH_3, H_2S, NO_2, NO, and CO, are principal air pollutants due to their severe harms to the ecological *** have been considered as good absorbent candidates to capture the six exhaust *** this work, we performed grand canonical ensemble Monte Carlo(GCMC) simulations to examine the capability of 95 kinds of all-silica zeolites in the removal of the six toxic gases, and to predict the adsorption isotherms of the six gases on all the *** simulation results showed that, H_2S, NO, NO_2, CO and NH_3 are well-captured by zeolite structures with accessible surface area of 1600–1800 m^2·g^(-1) and pore diameter of 0.6–0.7 nm, such as AFY and PAU, while SO_2 is well-adsorbed by zeolites containing larger accessible surface area(1700–2700 m^2·g^(-1)) and pore diameter(0.7–1.4 nm) at room temperature and an atmospheric ***, at saturated adsorption, zeolites RWY, IRR, JSR, TSC, and ITT are found to exhibit better abilities to capture these *** study provides useful computational insights in choosing and designing zeolite structures with high performance to remove toxic gases for air purification, thereby facilitating the development and application of exhaust gas-processing technology in green industry.

关键词： All-silica zeolites Toxic gases Adsorption isotherm GCMC simulation

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Multiporous Carbon Encapsulated Ni Nanoparticles Promoting Glycerol Valorisation towards Hydrogenation against Rearrangement

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Chinese Journal of Chemistry 2020年第5期38卷 439-444页

作者： Bin Zhang Bin Chen Mark Douthwaite Lipeng Tang Yibo Zhang Meng Wang Ding Ma Beijing National Laboratory for Molecular Sciences College of Chemistry and Molecular Engineering and College of Engineeringand BIC-ESATPeking UniversityBeijing 100871China Cardiff Catalysis Institute School of ChemistryCardiff UniversityCardiffCF103ATUK State Key Laboratory of Rare Earth Resources Utilization and Laboratory of Green Chemistry and Process Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchunJilin 130022China

A dual-templating method was used to synthesize a series of hierarchical carbon supports containing different proportions of spherical macropores(ca.200 nm in diameter)and mesoporous channels(ca.4 nm in diameter).These and some other conventional carbon materials were subsequently impregnated with Ni and tested for the conversion of *** hierarchical catalysts exhibited a significantly higher conversion(96%)and selectivity(77%)to 1,2-propanediol,and the specificity selectivity coefficient(6.1)towards 1,2-propanediol against lactic acid was three times higher than that observed over a conventional Ni/Cmnicro catalyst(2.1).The enhanced performance of these materials,compared with the Ni nanoparticles supported on conventional carbon supports,was attributed to their high surface areas(>1110 m^2·g^-1)and large pore volumes(ca.0.4 cm^3·g^-1)permitting greater accessibility of substrate and/or intermediates to Ni active *** that the concentration of accessible Ni sites in these materials is higher,a competitive benzilic-acid-rearrangement reaction to produce lactic acid was suppressed,leading to an enhanced hydrogenation selectivity to 1,*** study evidences the potential benefits,which can be established from utilizing hierarchical support materials in the valorization of biomass.

关键词： selectivity Hydrogenation porous

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Efficient electrochemical reduction of CO2 to CO by "soft" functional materials

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arXiv 2021年

作者： Hu, Yanjie Feng, Jiaqi Zhang, Xiangping Gao, Hongshuai Jin, Saimeng Liu, Lei Shen, Weifeng Key Laboratory of Green Process and Engineering State Key Laboratory of Multiphase Complex System Beijing Key Laboratory of Ionic Liquids Clean Process Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China School of Materials and Energy Guangdong University of Technology Guangzhou510006 China School of Chemistry and Chemical Engineering Chongqing University Chongqing400044 China Chongqing Key Laboratory of Theoretical and Computational Chemistry Chongqing400044 China

Electrochemical reduction of carbon dioxide (CO2) to CO is a promising strategy. However, achieving high Faradaic efficiency with high current density using ionic liquids (ILs) electrolyte remains a challenge. In this study, the new ionic liquids (ILs) N-octyltrimethyl 1,2,4-triazole ammonium ([N1118][TRIZ]) shows outstanding performance for electrochemical reduction of CO2 to CO on the commercial Ag electrode, and the current density can be up to 50.8 mAcm−2 with a Faradaic efficiency of 90.6%. The current density of CO is much higher than those reported in the ILs electrolyte. In addition, the density functional theory (DFT) calculation further proved that [N1118][TRIZ] interact with CO2 to form [N1118]+[TRIZ-CO2]- complex which played a key role in reducing the activation energy of CO2. According to the molecular orbital theory, the electrons obtained from ILs was filled in the anti-bonding orbit (π*) of the CO2, resulting in reducing the C=O bond energy. This work provides a new strategy to design novel ILs for high efficiency electrochemical reduction of CO2 to CO. © 2021, CC BY.

关键词： Carbon dioxide

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Significant effect of acid-base balance on the production of methyl methacrylate via vaporous aldol condensation over Al-modified Cs-Zr/SiO 2

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Chemical engineering Science 2025年 317卷

作者： Kai Zhao Chenxi Feng Senlin Deng Fei Xu Guoliang Zhang Gang Wang Jie Li Chunshan Li State Key Laboratory of Mesoscience and Engineering CAS Key Laboratory of Green Process and Engineering Beijing Key Laboratory of Solid State Battery and Energy Storage Process Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China School of Chemical Engineering University of Chinese Academy of Sciences Beijing 101408 China Huizhou Institute of Green Energy and Advanced Materials Advanced Energy Science and Technology Guangdong Laboratory Huizhou Guangdong 516081 China Longzihu New Energy Laboratory Zhengzhou Institute for Emerging Industrial Technology Henan University Zhengzhou 450000 China

Production of methyl methacrylate (MMA) from hazardous acetone cyanohydrin method is gradually limited considering the environmental sustainability. Herein, we developed a kind of Al-modified Cs-Zr/SiO 2 acid-base bifunctional catalyst prepared by co-impregnation method for direct vaporous aldol condensation of methyl propionate with formaldehyde toward MMA. Multiple characterizations were performed for measurement of physicochemical properties and catalytic mechanism. The strong acid sites could be effectively reduced after the introduction of Al component, suppressing the undesired methyl acrylaldehyde (MAL). The Si-O-Cs structure was identified as active base sites for methyl propionate activation, while the Si-O-Zr and Si-O-Al framework were confirmed as acid sites for formaldehyde activation. After systematic optimization, the highest MMA space-time yield of 3.10 mmol·h −1 ·g −1 with 89.6 % selectivity was achieved. Kinetic studies revealed the reaction orders of 1.18 and 1.02 for MP and FA, respectively, with activation energy of 67.1 kJ/mol. The catalyst deactivation derived from carbonaceous deposition could be regenerated by thermal treatment.

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Insight into Properties and Structures of Ionic Liquids by Machine Learning Molecular Dynamics Simulation

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green Energy & Environment 2025年

作者： Yaxi Yu Zhenlei Wang Xiaochun Zhang Kun Dong Beijing Key Laboratory of Solid State Battery and Energy Storage Process CAS Key Laboratory of Green Process and Engineering State Key Laboratory of Mesoscience and Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 P.R. China Sino-Danish College University of Chinese Academy of Sciences Beijing 100049 P.R. China Key Laboratory of Smart Manufacturing in Energy Chemical Process Ministry of Education East China University of Science and Technology Shanghai 200237 P.R. China

Ionic liquids (ILs) have exhibited great application potential in many fields due to their unique properties. Molecular dynamics (MD) simulation has been widely employed to investigate their microscopic structure. However, classical molecular dynamics simulations struggle to accurately describe the complex interactions in ILs using the existing parameterized force fields. Recently, the MD simulations based on machine learning force fields (MLFFs) trained by first-principles calculations have attracted considerable attentions due to their ability to balance computational accuracy and efficiency. Herein, we report the Bayesian-based MLFFs which can be successfully applied in IL systems and accelerate MD simulation. The calculated atomic forces, structures, and vibrational behaviors were validated to match the accuracy of first-principles calculations. Properties of the imidazolium-based ILs, including density, self-diffusion coefficients, viscosity, and radial distribution functions were predicted at the extended scales. Z-bonds that describe the unique structures in ILs were analyzed and the influences of C-positions, temperature, and solvent H 2 O on Z-bonding configurations were systematically investigated. Our results confirmed that MLFFs presented the strong feasibility to investigate the large and complex systems, especially to predict structures and properties of the ILs. And the procedure described for MLFFs provides valuable guidance for researchers who are studying on ILs.

关键词： Ionic liquids Machine learning force field Molecular dynamics

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Characteristics of Tar Catalytic Reforming by Char in a Micro Fluidized Bed Reaction Analyzer and the Kinetics of Gas Component Generation

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SSRN 2022年

作者： Zeng, Xi Wang, Fang Zhang, Yushan Yue, Junrong Zhang, Guangyi Hu, Dandan Adamu, Mohammed Haruna Lai, Xiaoyong Xu, Guangwen School of Ecology and Environment Beijing Technology and Business University Beijing100048 China State Key Laboratory of Multi-Phase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China University of Chinese Academy of Sciences Beijing100049 China State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering Ningxia University Yinchuan750021 China Key Laboratory on Resources of Chemicals and Materials of Ministry of Education Shenyang University of Chemical Technology Shenyang110142 China

In this research, the non-isothermal and isothermal reaction behavior of tar catalytic conversion by char was tested by a thermogravimetric analyzer (TGA) and a micro fluidized bed reactor analyzer (MFBRA), respectively. The TGA analysis shows that the obvious catalytic action can be found at the temperature above 873 K. In the MFBRA measurement, the roles of heat and catalysis during tar catalytic conversion from char were examined by comparing tar thermal cracking and catalytic reforming. The results show that, regardless of tar thermal cracking and catalytic reforming, the isothermal reaction behavior can be divided into the primary reaction stage (S1) and the secondary reaction stage (S2). In S1, the reaction behaviors in terms of reaction time, tar conversion, and gas yields, were very similar, indicating the dominant role of heat effect. In S2, the process of tar catalytic conversion needed longer reaction time with higher tar conversion and more gas products emission, manifesting the significant role of catalytic action played. In the examined temperature range of 1023 -1223 K, the temperature effect on gas component during tar catalytic reforming by char included promotion (CO, CH4, H2, and CO2), suppression (C2 H6, C3 H6 , and C3 H8), and synergy (C2 H4). For the reaction kinetics, the activation energy of each gas component generation and the total gas product in S2 was much higher than that in S1, indicating the presence of chemical reaction control during this phase. The findings were beneficial to understand tar catalytic reaction by char deeply and provide data support for the design and optimization of tar removal unit in a gasification process. © 2022, The Authors. All rights reserved.

关键词： Kinetics

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