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  • 1. Baruah, Sunandan
    et al.
    Jaisai, Mayuree
    Dutta, Joydeep
    Asian Institute of Technology, Thailand.
    Development of a visible light active photocatalytic portable water purification unit using ZnO nanorods2012In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 2, no 5, p. 918-921Article in journal (Refereed)
    Abstract [en]

    A ZnO nanorods based water purification unit was designed which operates with solar energy as the source of activation. The purifier was tested on two model bacteria Escherichia coli and Staphylococcus aureus with concentration as high as 1010 colony forming units (CFU) per litre, which is about 105 times higher than the bacterial concentration in tap water. Up to 99% (0.99 × 1010 CFU L−1) removal of viable bacterial cells was achieved under sunlight activation.

  • 2.
    Finnveden, Maja
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Industrial Biotechnology.
    Semlitsch, Stefan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Industrial Biotechnology.
    He, Oscar
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Industrial Biotechnology.
    Martinelle, Mats
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Industrial Biotechnology.
    Mono-substitution of symmetric diesters: selectivity of Mycobacterium smegmatis acyltransferase variants2019In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761Article in journal (Refereed)
    Abstract [en]

    A method for selectively reacting one, out of two identical carboxylic esters in a symmetric diester has been developed. An esterase from Mycobacterium smegmatis (MsAcT) has a restricted active site resulting in a narrow acyl donor specificity. This constraint was used to develop a selective synthesis route from divinyl adipate (a symmetric diester) towards mixed vinyl adipate esters. To find a suitable catalyst, the wild type (wt) MsAcT and two MsAcT variants: a single point mutant (L12A) and a double point mutant (T93A/F154A), were immobilized and studied under solvent-free conditions. Out of the tested catalysts, MsAcT L12A was the most selective for mono-transesterification of divinyl adipate. When divinyl adipate was reacted with 1.5 equivalents of a hydroxyl vinyl ether full conversion of DVA was observed yielding over 95% mixed diester. Furthermore, the limitations for longer dicarboxylic esters were studied, showing that MsAcT T93A/F154A tolerated up to at least dimethyl sebacate.

  • 3.
    Kosem, Nuttavut
    et al.
    Kyushu Univ, Int Inst Carbon Neutral Energy Res I2CNER, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan.;Kyushu Univ, Dept Appl Chem, Fac Engn, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan..
    Honda, Yuki
    Nara Womens Univ, Fac Sci, Dept Chem Biol & Environm Sci, Kitanoyanishi Machi, Nara 6308506, Japan..
    Watanabe, Motonori
    Kyushu Univ, Int Inst Carbon Neutral Energy Res I2CNER, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan..
    Takagaki, Atsushi
    Kyushu Univ, Int Inst Carbon Neutral Energy Res I2CNER, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan.;Kyushu Univ, Dept Appl Chem, Fac Engn, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan..
    Tehrani, Zahra Pourmand
    Paul Scherrer Inst, Lab Multistate Mat Expt, Forsch Str 111, CH-5232 Villigen, Switzerland..
    Haydous, Fatima
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry. Paul Scherrer Inst, Lab Multistate Mat Expt, Forsch Str 111, CH-5232 Villigen, Switzerland..
    Lippert, Thomas
    Kyushu Univ, Int Inst Carbon Neutral Energy Res I2CNER, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan.;Paul Scherrer Inst, Lab Multistate Mat Expt, Forsch Str 111, CH-5232 Villigen, Switzerland.;Swiss Fed Inst Technol, Dept Chem & Appl Biosci, Lab Inorgan Chem, CH-8093 Zurich, Switzerland..
    Ishihara, Tatsumi
    Kyushu Univ, Int Inst Carbon Neutral Energy Res I2CNER, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan.;Kyushu Univ, Dept Appl Chem, Fac Engn, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan..
    Photobiocatalytic H(2)evolution of GaN:ZnO and [FeFe]-hydrogenase recombinantEscherichia coli2020In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 10, no 12, p. 4042-4052Article in journal (Refereed)
    Abstract [en]

    The need for sustainable, renewable and low-cost approaches is a driving force behind the development of solar-to-H(2)conversion technologies. This study aims to develop a new strategy using a visible-light photocatalyst coupled to a biocatalyst for H(2)production. Photocatalytic methyl viologen (MV2+) reduction activity was investigated to discover active oxynitrides. In comparative studies with LaTiO2N, BaTaO2N and Ta3N5, it was revealed that the suitable surface area, band gap and band edge potentials are some physical factors that are responsible for the photocatalytic behaviors of GaN:ZnO in MV(2+)reduction. The activity is enhanced at higher concentrations and the alkaline pH of triethanolamine (TEOA). The expression of an active [FeFe]-hydrogenase fromEscherichia coli(Hyd(+)E. coli) as a recombinant biocatalyst was confirmed by its MV & x2d9;(+)-dependent H(2)production activity. In the photobiocatalytic system of GaN:ZnO and Hyd(+)E. coli, the rate of H(2)production reached the maximum level in the presence of MV(2+)as an electron mediator at neutral pH as a biocompatible condition. The present work reveals a novel hybrid system for H(2)production using visible-light active GaN:ZnO coupled to Hyd(+)E. coli, which shows the feasibility of being developed for photobiocatalytic H(2)evolution under solar light.

  • 4.
    Li, Yucheng
    et al.
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    Zhu, Liyu
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    Zhao, Jingyang
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    Qiu, Mengjie
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    Liu, Jing
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    He, Jing
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    Wang, Luying
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    Lei, Jiandu
    Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083 P. R. China.
    Tian, Weiqian
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology. Key Laboratory for Biomechanics and Mechanobiology of Ministry of Education, School of Biological Science and Medical Engineering, Beihang University, Beijing 100191 P. R. China.
    Rong, Long
    Key Laboratory for Biomechanics and Mechanobiology of Ministry of Education, School of Biological Science and Medical Engineering, Beihang University, Beijing 100191 P. R. China.
    Facile synthesis of a high-efficiency NiFe bimetallic catalyst without pre-reduction for the selective hydrogenation reaction of furfural2022In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 13, no 2, p. 457-467Article in journal (Refereed)
    Abstract [en]

    A high-efficiency nickel-iron bimetallic catalyst (Ni3Fe1 alloy) was synthesized by a facile solvothermal reaction and directly used in furfural hydrogenation without pre-reduction. When the total metal acetate was 6 mmol (Ni : Fe = 4 : 2) with 2 mmol sodium acetate under reaction conditions of 1 MPa H2 pressure at 130 °C for 1 h, the conversion for furfural and selectivity for furfuryl alcohol were both more than 98%. XRD, BET, H2-TPD, SEM, HRTEM, EDS, ICP-MS and ex/in situ XPS were used to characterize the catalysts. Compared to the monometallic Ni catalyst, the introduction of Fe not only enhanced the hydrogen adsorption capacity of Ni but also forms NiFe2O4 on the surface of the catalyst to protect the internal crystals from further oxidation and maintain hydrogenation ability. Moreover, the introduction of Na increased the purity of the Ni3Fe1 crystal of the catalyst and reinforced the interaction between Ni and Fe, resulting in an improvement in hydrogenation performance. Based on density functional theory (DFT) calculations, the reaction mechanism was systematically investigated. The results of five recycling tests show excellent catalyst stability. The environmentally friendly synthetic process, high stability, catalytic efficiency and the ability to function without a pre-reduction step make the nickel-iron bimetallic catalyst an ideal, commercial candidate for the furfural hydrogenation reaction.

  • 5.
    Margarita, Cristiana
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Villo, Piret
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH).
    Tuñon, Hernando
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry.
    Dalla-Santa, Oskar
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH).
    Camaj, David
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH).
    Carlsson, Robin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH).
    Lill, Malin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry.
    Ramström, Anja
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry.
    Lundberg, Helena
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Zirconium-catalysed direct substitution of alcohols: enhancing the selectivity by kinetic analysis2021In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 11, no 22, p. 7420-7430Article in journal (Refereed)
    Abstract [en]

    Kinetic analysis was used as a tool for rational optimization of a catalytic, direct substitution of alcohols to enable the selective formation of unsymmetrical ethers, thioethers, and Friedel-Crafts alkylation products using a moisture-tolerant and commercially available zirconium complex (2 to 8 mol%). Operating in air and in the absence of dehydration techniques, the protocol furnished a variety of products in high yields, including glycosylated alcohols and sterically hindered ethers. In addition, the kinetic studies provided mechanistic insight into the network of parallel transformations that take place in the reaction, and helped to elucidate the nature of the operating catalyst.

  • 6. Mesilov, V.
    et al.
    Dahlin, Sandra
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Process Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Chemical Engineering.
    Bergman, S. L.
    Hammershøi, P. S.
    Xi, S.
    Pettersson, Lars
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Process Technology.
    Bernasek, S. L.
    Insights into sulfur poisoning and regeneration of Cu-SSZ-13 catalysts:: In situ Cu and S K-edge XAS studies2021In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 11, no 16, p. 5619-5632Article in journal (Refereed)
    Abstract [en]

    In situ Cu and S K-edge X-ray absorption spectroscopy (XAS) was used for the investigation of sulfur-poisoned and regenerated Cu-SSZ-13 selective catalytic reduction (SCR) catalysts. Highly dispersed sulfur in the oxidation state +6 was found in the catalysts. Even though a similar amount of sulfur was deposited in the catalysts poisoned at both 200 and 500 °C, a higher fraction of sulfur-free Cu species was seen for the catalyst poisoned at the higher temperature. Regeneration at 550 °C resulted in more sulfur-free Cu species in the catalyst poisoned at 500 °C, even though a higher amount of sulfur was detected in this catalyst compared to the regenerated catalyst poisoned at 200 °C. Inconsistencies between the amount of sulfur and the fraction of sulfur-free Cu species were attributed to the additional sulfur storage at sites that do not involve Cu. It was suggested that increased temperature of poisoning may facilitate the formation of Al sulfates along with Cu sulfates. These results provide the next step in detailed understanding of sulfur poisoning and regeneration of Cu-SSZ-13 catalysts.

  • 7. Mir, Showkat H.
    et al.
    Chakraborty, Sudip
    Warna, John
    Narayan, Som
    Jha, Prakash C.
    Jha, Prafulla K.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory2017In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, no 3, p. 687-692Article in journal (Refereed)
    Abstract [en]

    In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised density functional theory. We also explored the effect of van der Waals interactions on the surface-adsorbate interactions. Using the adsorption free energy of H-2 as an activity descriptor, we tuned the photocatalytic water splitting activity of PtS2 and WS2 by functionalizing the individual systems with different transition metals such as Ru, Rh, Pd, Ag, Ir, Au, and Hg. The density of states was calculated along with the band structure to find the effect of different dopants on the fundamental band gap, which is one of the primary parameters in the photocatalytic water splitting.

  • 8. Sa, Jacinto
    et al.
    Barrabes, Noelia
    Kleymenov, Evgeny
    Lin, Chen
    Foettinger, Karin
    Safonova, Olga V.
    Szlachetko, Jakub
    van Bokhoven, Jeroen A.
    Nachtegaal, Maarten
    Urakawa, Atsushi
    Crespo, Gaston A.
    Rupprechter, Guenther
    The oxidation state of copper in bimetallic (Pt-Cu, Pd-Cu) catalysts during water denitration2012In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 2, no 4, p. 794-799Article in journal (Refereed)
  • 9.
    Singh, Deobrat
    et al.
    Uppsala Univ, Dept Phys & Astron, Box 516, Uppsala, Sweden..
    Panda, Pritam Kumar
    Uppsala Univ, Dept Phys & Astron, Box 516, Uppsala, Sweden..
    Khossossi, Nabil
    Uppsala Univ, Dept Phys & Astron, Box 516, Uppsala, Sweden.;Moulay Ismail Univ, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee,CNRST URAC 08,Fac Sci, Meknes, Morocco..
    Mishra, Yogendra Kumar
    Univ Southern Denmark, NanoSYD, Mads Clausen Inst, Odense, Denmark..
    Ainane, Abdelmajid
    Uppsala Univ, Dept Phys & Astron, Box 516, Uppsala, Sweden.;Moulay Ismail Univ, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee,CNRST URAC 08,Fac Sci, Meknes, Morocco..
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.
    Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials2020In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 10, no 10, p. 3279-3289Article in journal (Refereed)
    Abstract [en]

    The present work systematically investigates the structural, electronic, and optical properties of a MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS2 and Si2BN heterostructures are computed in detail. We observed that the positions of the valence and conduction band edges of MoS2 and Si2BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra. Furthermore, the charge density difference profile and Bader charge analysis indicated that the internal electric field would facilitate the separation of electron-hole (e(-)/h(+)) pairs at the MoS2/Si2BN interface and restrain the carrier recombination. This work provides an insightful understanding about the physical mechanism for the better photocatalytic performance of this new material system and offers adequate instructions for fabricating superior Si2BN-based heterostructure photocatalysts.

  • 10.
    Wang, Aiyong
    et al.
    Chalmers Univ Technol, Competence Ctr Catalysis, Chem Engn, Gothenburg, Sweden..
    Wang, Jihao
    Chalmers Univ Technol, Competence Ctr Catalysis, Chem Engn, Gothenburg, Sweden..
    Sheti, Sahil
    Chalmers Univ Technol, Competence Ctr Catalysis, Chem Engn, Gothenburg, Sweden..
    Dahlin, Sandra
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Process Technology.
    Han, Joonsoo
    Chalmers Univ Technol, Competence Ctr Catalysis, Chem Engn, Gothenburg, Sweden..
    Woo, Jungwon
    Chalmers Univ Technol, Competence Ctr Catalysis, Chem Engn, Gothenburg, Sweden..
    Xie, Kunpeng
    Volvo Grp Trucks Technol, SE-40508 Gothenburg, Sweden..
    Pettersson, Lars
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Process Technology.
    Olsson, Louise
    Chalmers Univ Technol, Competence Ctr Catalysis, Chem Engn, Gothenburg, Sweden..
    A deactivation mechanism study of phosphorus-poisoned diesel oxidation catalysts: model and supplier catalysts2020In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 10, no 16, p. 5602-5617Article in journal (Refereed)
    Abstract [en]

    The effect of phosphorus poisoning on the catalytic behavior of diesel oxidation catalysts was investigated over model and supplier monolith catalysts,i.e., Pd-Pt/Al2O3. The results of ICP and XPS from the vapor-phase poisoning over model catalysts suggested that the temperature of phosphorus poisoning affects both the overall content of phosphorus and the dispersion of phosphorus (i.e., inlet/outlet and surface/bulk). Phosphorus oxide (P2O5), metaphosphate (PO3-), and phosphate (PO43-) were identified in the poisoned model and supplier catalysts. The distribution of these species on poisoned model catalysts was highly dependent on the poisoning temperature,i.e., a higher temperature resulted in a higher concentration of PO43-. The outlets of the monoliths contained more PO(4)(3-)and less P(2)O(5)than the inlets. Both active sites and surface OH groups on model and supplier catalysts were contaminated upon phosphorus poisoning. It is found that PO(4)(3-)had a stronger influence on the active sites than P2O5. One significant finding in this study is that the vapor-phase phosphorus poisoning could be a practical and cost efficient approach to simulate an accelerated aging/poisoning process.

  • 11.
    Yang, Xiaoyong
    et al.
    Southwest Univ Sci & Technol, Stale Key Lab Environm Friendly Energy Mat, Natl Collaborat Innovat Ctr Nucl Waste & Environ, Mianyang 621010, Sichuan, Peoples R China.;Uppsala Univ, Condensed Matter Theory Grp, Mat Theory Div, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Banerjee, Amitava
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Condensed Matter Theory Grp, Mat Theory Div, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting2019In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 9, no 18, p. 4981-4989Article in journal (Refereed)
    Abstract [en]

    The Janus structures of transition metal dichalcogenides with intrinsic dipoles have recently drawn attention as efficient candidates in the class of non-precious metal photocatalysts for water splitting. Here, we have proposed Janus ScXY (X/Y = S, Se, or Te, X not equal Y) monolayers as promising catalysts for the hydrogen evolution reaction (HER). We have thoroughly investigated the structural stabilities of the ScXY monolayers, as a primary step to understand the splitting mechanism more accurately. It has been observed that Janus ScSSe and ScSeTe monolayers are dynamically, thermally and mechanically stable, whereas the ScSTe monolayer is dynamically unstable. Moreover, based on hybrid functional (HSE06) calculations, these stable ScSSe and ScSeTe monolayers are semiconductors with direct band gaps of 1.810 and 0.921 eV, respectively. Considering spin-orbit coupling on top of the HSE06 calculations results in an insignificant change in the band gaps. The steady optical responses of Janus ScSSe and ScSeTe, respectively, in the visible and near IR spectra demonstrate their photocatalytic activities in the respective regions. Interestingly, we have observed excellent performance shown by the ScSeTe monolayer, where both surfaces are catalytically active, and maintain close to thermoneutral conditions with near-zero adsorption free energy at different H* coverages. Comparatively, the ScSSe monolayer shows poor performance for the HER due to strong bonds with the adsorbed hydrogen. Also, it has been confirmed that even the application of +/- 2% strain on the ScSSe monolayer does not enhance its HER activity. Our theoretical predictions demonstrate that out of all the Janus ScXY monolayers studied here, ScSeTe is the most active catalyst for the HER to efficiently split water, which certainly could make it worth performing further experimental investigations.

  • 12.
    Zheng, Danning
    et al.
    Henan Province Engineering Research Center of Green Anticorrosion Technology for Magnesium Alloys, Henan Engineering Research Center of Corrosion and Protection for Magnesium Alloys, College of Chemistry and Chemical Engineering, Henan University, Kaifeng Henan 475004 PR China, Henan; Key Laboratory of Tropical Translational Medicine of Ministry of Education, Hainan Provincial Key Laboratory for Research and Development of Tropical Herbs, Haikou, Key Laboratory of Li Nationality Medicine, School of Pharmacy, Hainan Medical University, Haikou 571119 PR China.
    Liu, Fang
    Henan Province Engineering Research Center of Green Anticorrosion Technology for Magnesium Alloys, Henan Engineering Research Center of Corrosion and Protection for Magnesium Alloys, College of Chemistry and Chemical Engineering, Henan University, Kaifeng Henan 475004 PR China, Henan.
    Wang, Tengfei
    Henan Province Engineering Research Center of Green Anticorrosion Technology for Magnesium Alloys, Henan Engineering Research Center of Corrosion and Protection for Magnesium Alloys, College of Chemistry and Chemical Engineering, Henan University, Kaifeng Henan 475004 PR China, Henan.
    Zhang, Zhengkun
    Henan Province Engineering Research Center of Green Anticorrosion Technology for Magnesium Alloys, Henan Engineering Research Center of Corrosion and Protection for Magnesium Alloys, College of Chemistry and Chemical Engineering, Henan University, Kaifeng Henan 475004 PR China, Henan.
    Ågren, Hans
    Henan Province Engineering Research Center of Green Anticorrosion Technology for Magnesium Alloys, Henan Engineering Research Center of Corrosion and Protection for Magnesium Alloys, College of Chemistry and Chemical Engineering, Henan University, Kaifeng Henan 475004 PR China, Henan.
    Zhang, Jinglai
    Henan Province Engineering Research Center of Green Anticorrosion Technology for Magnesium Alloys, Henan Engineering Research Center of Corrosion and Protection for Magnesium Alloys, College of Chemistry and Chemical Engineering, Henan University, Kaifeng Henan 475004 PR China, Henan.
    Ahlquist, Mårten S. G.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.
    Wang, Li
    Henan Province Engineering Research Center of Green Anticorrosion Technology for Magnesium Alloys, Henan Engineering Research Center of Corrosion and Protection for Magnesium Alloys, College of Chemistry and Chemical Engineering, Henan University, Kaifeng Henan 475004 PR China, Henan.
    Role of water in dual-ionic pyrazolium salt promoted conversion of CO2 at atmospheric pressure and room temperature2023In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 13, no 6, p. 1818-1829Article in journal (Refereed)
    Abstract [en]

    Dual-ionic pyrazolium salts have in this work been synthesized and shown to catalyze the coupling reaction of carbon dioxide (CO2) with epichlorohydrin achieving a 90% yield under 30 °C and 0.1 MPa CO2 pressure. With the aid of a small amount of water, the product yield is greatly improved up to 99.5% under the same reaction conditions, which corresponds to a rate enhancement of up to 1.4 times for the formation of the carbonate. We propose and explore a dual origin of the role of water, first by affecting the gas to liquid mass transfer of CO2, and second a mechanism where water triggers a proton transfer that in turn underlies efficient conversion of CO2. This theoretically derived mechanism is also confirmed by 13C NMR and FT-IR spectroscopy results. The catalyst was found to be reusable eight times without obvious reduction of catalytic activity. The finding presented that an already efficient reaction to attract CO2 is further greatly promoted only by the addition of water which can have important ramifications for green technology.

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