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MOF-catalyzed hydroxyalkylation-alkylation reaction for the controlled synthesis of furan oligomers

Applied Catalysis A: General 2024年 669卷

作者： Atayde, Eduardo C. Matsagar, Babasaheb M. Wang, Yu-Cheng Wu, Kevin C.-W. Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica No. 128 Sec. 2 Academia Road Taipei11529 Taiwan Department of Chemistry National Tsing Hua University No. 101 Sec. 2 Kuang-Fu Road Hsinchu30013 Taiwan Department of Chemical Engineering National Taiwan University No. 1 Sec. 2 Roosevelt Road Taipei10617 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Chung-Li Taiwan

Hydroxyalkylation-alkylation (HAA) reaction is a type of C-C coupling technique utilized in the production of furan oligomers, which are potential biofuel precursors. In this study, we present the first application of an acidic MOF, Sulfated MOF-808, in catalyzing the HAA reactions of a series of furan oligomers with high yield and selectivity. Specifically, we focused on the optimization of the HAA between 5-methylfurfural (5-MFUR) and 2-methylfuran (2-MF) by varying different reaction conditions, which afforded a quantitative yield reaching 97% while preventing the self-condensation of 2-MF. The catalyst was also found to be recyclable and can be reused without significant loss in its activity. Lastly, we extended the substrate scope to include benzene-based electrophiles, thereby further proving the versatility of the Sulfated MOF-808 catalyst in the HAA reactions of a variety of starting materials. © 2023 Elsevier B.V.

关键词： Catalysis

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PET-derived bis(2-hydroxyethyl) terephthalate as a new linker source for solvent-free and hydrothermal synthesis of BDC-based MOFs

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Materials Today Nano 2024年 25卷

作者： Krisbiantoro, Philip Anggo Kuo, Tzu-Jung Chang, Yu-Chia Liao, Weisheng Sun, Jih-Peng Yang, Chun-Yen Kamiya, Yuichi Shieh, Fa-Kuen Chen, Chia-Chin Wu, Kevin C.-W Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei11529 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei10617 Taiwan Department of Chemical Engineering National Taiwan University Taipei10617 Taiwan Faculty of Environmental Earth Science Hokkaido University Nishi 5 Kita 10 Kita-ku Sapporo060-0810 Japan Department of Chemistry National Central University Taoyuan32001 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei10617 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Chung-Li Taoyuan Taiwan

To date, the high cost of organic linkers and the energy-consuming synthesis processes remain two of the main challenges for the commercialization of metal-organic frameworks (MOFs). Herein, we demonstrate that polyethylene terephthalate (PET)-derived bis(2-hydroxyethyl) terephthalate (BHET) is a new linker source that enables the facile solvent-free and hydrothermal synthesis of BDC-based MOFs. Using BHET as a linker source, UiO-66(Zr) was rapidly synthesized via a solvent-free "grind and bake" technique, while Ca-BDC and Ba-BDC were easily obtained by using hydrothermal synthesis. We found that the hydrolysis of BHET to terephthalate anion (BDC2−) over proton produced from the hydrolysis/clustering of Zr precursor and hydroxyl anion produced from the dissolution of M(OH)2 (M = Ca or Ba) was the key to the crystal growth of solvent-free synthesized UiO-66(Zr) and hydrothermally synthesized M-BDC (M = Ca or Ba), respectively. While the as-synthesized UiO-66(Zr) was highly active for the esterification of lactic acid (LA) with ethanol (EtOH), Ca-BDC and Ba-BDC exhibited remarkable electrochemical performance for lithium storage. Our strategy provides a major step towards realizing the idea of a more facile, green, and low-cost synthesis of PET-derived MOFs compared to prior arts applicable for catalysis and energy applications. © 2024

关键词： Lithium-ion batteries

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Highly Thermally Conductive and Structurally Ultra‑Stable Graphitic Films with Seamless Heterointerfaces for Extreme Thermal Management

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Nano-Micro Letters 2024年第3期16卷 383-397页

作者： Peijuan Zhang Yuanyuan Hao Hang Shi Jiahao Lu Yingjun Liu Xin Ming Ya Wang Wenzhang Fang Yuxing Xia Yance Chen Peng Li Ziqiu Wang Qingyun Su Weidong Lv Ji Zhou Ying Zhang Haiwen Lai Weiwei Gao Zhen Xu Chao Gao MOE Key Laboratory of Macromolecular Synthesis and Functionalization Department of Polymer Science and EngineeringKey Laboratory of Adsorption and Separation Materials and Technologies of Zhejiang ProvinceZhejiang University38 Zheda RoadHangzhou 310027People’s Republic of China Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering Taiyuan 030032People’s Republic of China Beijing Spacecrafts Manufacturing Co. LtdBeijing Friendship Road 104Haidian DistrictBeijing 100094People’s Republic of China Beijing Institute of Space Mechanics and Electricity Beijing Friendship Road 104Haidian DistrictBeijing 100094People’s Republic of China China Academy of Aerospace Aerodynamics Beijing 100074People’s Republic of China Hangzhou Gaoxi Technol Co. LtdHangzhou 311113People’s Republic of China International Research Center for X Polymers International CampusZhejiang UniversityHaining 314400People’s Republic of China

Highly thermally conductive graphitic film(GF)materials have become a competitive solution for the thermal management of high-power electronic ***,their catastrophic structural failure under extreme alternating thermal/cold shock poses a significant challenge to reliability and ***,we present the first investigation into the structural failure mechanism of GF during cyclic liquid nitrogen shocks(LNS),which reveals a bubbling process characterized by“permeation-diffusion-deformation”*** overcome this long-standing structural weakness,a novel metal-nanoarmor strategy is proposed to construct a Cu-modified graphitic film(GF@Cu)with seamless *** well-designed interface ensures superior structural stability for GF@Cu after hundreds of LNS cycles from 77 to 300 ***,GF@Cu maintains high thermal conductivity up to 1088 W m^(−1)K^(−1)with degradation of less than 5%even after 150 LNS cycles,superior to that of pure GF(50%degradation).Our work not only offers an opportunity to improve the robustness of graphitic films by the rational structural design but also facilitates the applications of thermally conductive carbon-based materials for future extreme thermal management in complex aerospace electronics.

关键词： Highly thermally conductive Structurally ultra-stable Graphitic film Extreme thermal management Liquid nitrogen bubbling

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Enhanced carbon tetrachloride degradation by hydroxylamine in ferrous ion activated calcium peroxide in the presence of formic acid

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Frontiers of Environmental science & engineering 2020年第2期14卷 75-85页

作者： Wenchao Jiang Ping Tang Zhen Liu Huan He Qian Sui Shuguang Lyu State Environmental Protection Key Laboratory of Environmental Risk Assessment and Control on Chemical Process East China University of Science and TechnologyShanghai 200237China Environmental Engineering and Science Program Department of Chemical and Environmental EngineeringUniversity of CincinnatiCincinnatiOH 45221-0071USA

Hydroxyl radicals(HO*)show low reactivity with perchlorinated hydrocarbons,such as carbon tetrachloride(CT),in conventional Fenton reactions,therefore,the generation of reductive radicals has attracted increasing *** study investigated the enhancement of CT degradation by the synergistic effects of hydroxylamine(HA)and formic acid(FA)(initial[CT]=0.13 mmol/L)in a Fe(il)activated calcium peroxide(CP)fenton *** degradation increased from 56.6%to 99.9%with the addition of 0.78 mmol/L HA to the CP/Fe(II)/FA/CT process in a molar ratio o f 12/6/12/*** results also showed that the presence of HA enhanced the regeneration of Fe(II)from Fe(III),and the production of HO*increased one-fold when employing benzoic acid as the HO****,FA slightly improves the production of HO*.A study of the mechanism confirmed that the carbon dioxide radical(C02·),a strong reductant generated by the reaction between FA and HO*,was the dominant radical responsible for CT *** complete CT dechlorination was achieved in the *** presence of humic acid and chloride ion slightly decreased CT removal,while high doses of bicarbonate and high pH inhibited CT *** study helps us to better understand the synergistic roles of FA and HA for HO·and C02·^-generation and the removal of perchlorinated hydrocarbons in modified Fenton systems.

关键词： Calcium peroxide Hydroxylamine Modified Fenton Reactive oxygen species Perchlorinated hydrocarbon

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GPU Implementation of a Gas-Phase Chemistry Solver in the CMAQ chemical Transport Model

ACS ES&T air

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ACS ES&T air 2025年第2期2卷 226-235页

作者： Duncan Quevedo Khanh Do George Delic José Rodríguez-Borbón Bryan M Wong Cesunica E Ivey Department of Civil and Environmental Engineering University of California Berkeley California 94720 United States. Department of Chemical and Environmental Engineering University of California Riverside California 92557 United States. Center for Environmental Research and Technology Riverside California 92507 United States. Hiperism Consulting LLC Chapel Hill North Carolina 27514 United States. Department of Chemistry Department of Physics & Astronomy and Material Science & Engineering Program University of California Riverside California 92557 United States.

The Community Multiscale Air Quality (CMAQ) model simulates atmospheric phenomena, including advection, diffusion, gas-phase chemistry, aerosol physics and chemistry, and cloud processes. Gas-phase chemistry is often a major computational bottleneck due to its representation as large systems of coupled nonlinear stiff differential equations. We leverage the parallel computational performance of graphics processing unit (GPU) hardware to accelerate the numerical integration of these systems in CMAQ's CHEM module. Our implementation, dubbed CMAQ-CUDA, in reference to its use in the Compute Unified Device Architecture (CUDA) general purpose GPU (GPGPU) computing solution, migrates CMAQ's Rosenbrock solver from Fortran to CUDA Fortran. CMAQ-CUDA accelerates the Rosenbrock solver such that simulations using the chemical mechanisms RACM2, CB6R5, and SAPRC07 require only 51%, 50%, or 35% as much time, respectively, as CMAQv5.4 to complete a chemistry time step. Our results demonstrate that CMAQ is amenable to GPU acceleration and highlight a novel Rosenbrock solver implementation for reducing the computational burden imposed by the CHEM module.

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Polyethersulfone membrane coated with Dragon blood resin: Effect of input parameters and optimization using response surface methodology

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South African Journal of chemical engineering 2023年 45卷 30-41页

作者： Ambarita, Aulia Chintia Arahman, Nasrul Bilad, Muhammad Roil Gül, Bahar Yavuztürk Korkut, Sevde Yüksekdağ, Ayşe Teber, Oğuz Orhun Koyuncu, İsmail Mulyati, Sri Doctoral Program School of Engineering Science Syiah Kuala University Banda Aceh Jalan Syeh Abdur Rauf 23111 Indonesia Department of Chemical Engineering Syiah Kuala University Banda Aceh Jalan Syeh Abdur Rauf 23111 Indonesia Faculty of Integrated Technologies Universiti Brunei Darussalam Jalan Tungku Link Bandar Seri Begawan BE1410 Brunei Darussalam National Research Center on Membrane Technologies Istanbul Technical University Istanbul Maslak 34469 Turkey

This study investigates the effectiveness of dragon blood resin (DBR) as a hydrophilic additive to prevent fouling on membrane surfaces. The input parameters, including DBR, Fe³⁺, NMP concentration, and coating time were studied to understand their correlation with response variables, such as permeability, selectivity, and fouling recovery. A central composite design (CCD) to analyze the twenty-one sets of experimental designs. The selected membrane was characterized for hydrophilicity, functional group, morphology, and mechanical properties. The ANOVA result indicates that the p-value for all response models is significant, except for humic acid rejection. The study found that a higher concentration of DBR and NMP, as well as a longer coating time, result in lower permeability, greater humic acid rejection, and higher contact angle, while Fe³⁺ concentration does not have a significant effect. The membrane's surface characteristics did not change significantly after coating, such as chemical function and morphology, while the tensile strength decreased with increasing DBR concentration, NMP, and coating time. The membranes demonstrated good selectivity and antifouling properties, with the optimal condition being 0.223 mg/L DBR, 5 min coating time, 1.65 mg/L Fe³⁺, and 46.19% NMP, resulting in 30.34 L/m².*** of humic acid permeability and 119.6% of fouling recovery. © 2023 The Author(s)

关键词： Antifouling Central composite design Dragon blood resin Polyethersulfone

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Small-Molecule Analysis Based on DNA Strand Displacement Using a Bacteriorhodopsin Photoelectric Transducer: Taking ATP as an Example

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Sensors 2023年第17期23卷 7453-7453页

作者： Chen, Hsiu-Mei Wang, Wen-Chang Chen, Hong-Ren Department of Chemical Engineering National Taiwan University of Science and Technology Taipei10607 Taiwan The Ph.D. Program for Translational Medicine College of Medical Science and Technology Taipei Medical University Taipei11031 Taiwan

A uniformly oriented purple membrane (PM) monolayer containing photoactive bacteriorhodopsin has recently been applied as a sensitive photoelectric transducer to assay color proteins and microbes quantitatively. This study extends its application to detecting small molecules, using adenosine triphosphate (ATP) as an example. A reverse detection method is used, which employs AuNPs labeling and specific DNA strand displacement. A PM monolayer-coated electrode is first covalently conjugated with an ATP-specific nucleic acid aptamer and then hybridized with another gold nanoparticle-labeled nucleic acid strand with a sequence that is partially complementary to the ATP aptamer, in order to significantly minimize the photocurrent that is generated by the PM. The resulting ATP-sensing chip restores its photocurrent production in the presence of ATP, and the photocurrent recovers more effectively as the ATP concentration increases. Direct and single-step ATP detection is achieved in 15 min, with detection limits of 5 nM and a dynamic range of 5 nM–0.1 mM. The sensing chip exhibits high selectivity against other ATP analogs and is satisfactorily stable in storage. The ATP-sensing chip is used to assay bacterial populations and achieves a detection limit for Bacillus subtilis and Escherichia coli of 102 and 103 CFU/mL, respectively. The demonstration shows that a variety of small molecules can be simultaneously quantified using PM-based biosensors. © 2023 by the authors.

关键词： Photocurrents

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Unveiling the enhanced electrochemical CO₂ conversion: The role of 3D porous BiOCl with defects and CTAB-mediated nanosheets

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Journal of CO2 Utilization 2024年 85卷

作者： Natarajan, Thiyagarajan Arumugam, Sankar Tsai, Yi-Fang Abou-taleb, Asia Yu, Steve S.-F. Institute of Chemistry Academia Sinica Department of Chemical Engineering National Taiwan University Sustainable Chemical Science and Technology Taiwan International Graduate Program (TIGP) National Taiwan University and Academia Sinica Chemistry Department Faculty of Science Assiut University

A 3D flower-like structure composed of porous bismuth oxychloride (p-BiOCl) nanosheets was synthesized through a hydrothermal process utilizing Bi(NO3)3･5 H2O, cetyltrimethylammonium bromide (CTAB) and LiCl. Powder X-... 详细信息

A 3D flower-like structure composed of porous bismuth oxychloride (p-BiOCl) nanosheets was synthesized through a hydrothermal process utilizing Bi(NO₃)₃･5 H₂O, cetyltrimethylammonium bromide (CTAB) and LiCl. Powder X-ray diffraction (PXRD) studies confirmed the successful formation of the p-BiOCl. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were exploited to identify the nanosheet structure. The catalyst appeared as reduced Bi⁰ nanosheets at an applied cathodic potential of − 0.92 V (vs. RHE (reversible hydrogen electrode)). The maintenance of Bi nanosheet structures, controlled by the cationic surfactant of CTAB, resulted in enhanced electrochemical activity with a favorable Tafel slope and lower charge resistance. Defects of under-coordinated Bi sites and oxygen vacancy with interconnected 3D structures possess abundant active sites that further assist the activity. In 1.0 and 2.0 M KHCO₃ electrolytes, the catalyst achieved a maximum current density of − 80 and 100 mA/cm², respectively, at − 0.92 V (vs. RHE) with Faradaic efficiency > 99 % for converting CO₂ to formate in H-cell electrolyzers. The substantial H/D kinetic isotope effect revealed from H₂O versus D₂O electrolytes, and the feature of bicarbonate concentration-dependent performance provided the mechanistic insights that bicarbonate intermediates are in equilibrium with CO₂, activated by water, in the aqueous environment, together with the effects of electrode surface modulated by CTAB, are essential for the efficient electrochemical CO₂ reduction reaction to formate. © 2024 The Authors

关键词： Bismuth CO2 reduction Defects Formate Porous bismuth oxychloride X-ray absorption spectroscopy

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Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems

arXiv

引用

arXiv 2022年

作者： Shinde, Ravindra Yamijala, Sharma S.R.K.C. Wong, Bryan M. Department of Chemical & Environmental Engineering Materials Science & Engineering Program Department of Chemistry Department of Physics & Astronomy University of California-Riverside RiversideCA United States

The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as LDA and PBE) are severely underestimated partly due to the spurious self-interaction error (SIE) inherent to these functionals. In this work, we present a new formulation and implementation of Wannier function-derived Fermi-Löwdin (WFL) orbitals for correcting the SIE in periodic systems. Since our approach utilizes a variational minimization of the self-interaction energy with respect to the Wannier charge centers, it is computationally more efficient than the HSE hybrid functional and other self-interaction corrections that require a large number of transformation matrix elements. Calculations on several (17 in total) prototypical molecular solids, semiconductors, and wide-bandgap materials show that our WFL self-interaction correction approach gives better band gaps and bulk moduli compared to semilocal functionals, largely due to the partial removal of self-interaction errors. © 2022, CC BY.

关键词： Energy gap

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Enhancing Pharmaceutical Wastewater Treatment: Ozone-Assisted Electrooxidation and Precision Optimization Via Response Surface Methodology

SSRN

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SSRN 2023年

作者： Phan, Huy N.Q. Leu, Jyh Hoang Nguyen, Vi N.D. Department of Materials Science and Engineering Feng Chia University Taichung40744 Taiwan Master’s Program of Green Energy Science and Technology Feng Chia University Taichung40744 Taiwan Department of Chemical Engineering Feng Chia University Taichung40744 Taiwan

In this study, the treatment of pharmaceutical wastewater was conducted using electrooxidation (EO) and ozone-assisted electrooxidation (EO/O3) with Pt-coated Ti electrodes (Pt/Ti). The removal of chemical oxygen demand (COD), color, and the UV absorption peak at 300 nm (UV300) was investigated in a batch mode reactor. Highly significant quadratic regression models for both processes were revealed through experimental design and optimization using the Box-Behnken Design (BBD) methodology. Current density, initial pH, and electrolysis time were assigned as independent variables for the statistical models. Under optimal conditions of 110.63 A m−2 current density and an initial pH of 4.5 for 477 minutes, stand-alone electrooxidation achieved the removal of 70.5% of COD, 81.25% color reduction, and a 40.01% decrease in UV300. In contrast, ozone-assisted electrooxidation performed even more effectively, with the removal of 84% for COD, 99.43% for color, and 49.63% for UV300. These results were obtained under optimal conditions of 150 A m−2 current density and an initial pH of 8.79 for 480 minutes. In addition, positive results in the kinetic study also gave this study an appeal. It was seen that ozone-assisted electrooxidation is an effective method for the pharmaceutical wastewater treatment. © 2023, The Authors. All rights reserved.

关键词： Ozone

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