Article
Chemistry, Organic
Gary W. Breton
Summary: This study found that saturated chains can have a stabilizing effect on the formation of Ag+/alkene complexes as powerful as increased alkyl substitution around the C=C bond. The mechanism of stabilization is mainly achieved through agostic interactions between properly-oriented CH sigma-bonds in the saturated chain and the Ag+ ion. Analysis using ETS-NOCV and RDG models showed that the interaction nature is a near equivalent combination of electrostatic and orbital interactions.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Medicinal
Kamil Wojtkowiak, Aneta Jezierska
Summary: In this study, the Carbonic anhydrase I and Topiramate complex was investigated using a Quantum Mechanics/Molecular Mechanics approach. The results showed that dispersion and electrostatics play crucial roles in the stability of the complex.
Article
Environmental Sciences
Shi-Yu Zhang, Zhonghong Li, Xudong Shen, Jiajia Shan, Jingjing Zhan, Hao Zhou, Xianliang Yi, Hao-Yu Lian, Yang Liu
Summary: In this study, three samples were prepared by strategically formulating the Li+ sites of Li-CoOx composite, and their structures and componential interactions were characterized by various techniques. After Ag decoration, the Li+-Co3+-O2- connections uniquely caused a strong binding of Ag species with catalyst host, resulting in an increased amount of reactive oxygen and improved formaldehyde degradation efficiency and mineralization capacity. Additionally, Ag@L-CO exhibited better resistance to moisture and aromatic compounds omnipresent in indoor air compared to other samples.
ENVIRONMENTAL RESEARCH
(2023)
Article
Engineering, Chemical
Lin Ding, Mopeng Xiong, Xiaocui Yin, Lili Fang, Lingling Liu, Wei Ren, Fang Deng, Xubiao Luo
Summary: In this study, two approaches based on rhodanine (Rd)-modified UiO-66 were proposed for highly efficient capturing of silver from wastewater. The modified UiO-66-Rdp- m and UiO-66-Rdi- s exhibited significantly higher adsorption capacity than pristine UiO66. The excellent performance of Rd-modified UiO-66 was attributed to the S chelation in the Rd group, providing more effective sites for Ag(I) adsorption and enhancing the adsorption rate and selectivity.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Elahe K. Astani, Saeid Malek Zadeh, Soroush Sardari, Mahnaz Khosravian
Summary: This study investigates the characteristics of interactions between the MraY(AA) enzyme and different inhibitors. The results reveal the crucial roles of Lys70, Thr75, Asp193, Asp196, Gly264, Asp265, and His325 in mediating the interactions between MraY(AA) and inhibitors through hydrogen bonds.
Article
Chemistry, Inorganic & Nuclear
Wang Dong-Xiao, Wang Peng, Cheng Jun-Yan
Summary: A new discrete coordination molecule with Ag-I centers has been successfully synthesized and fully characterized using various techniques. The compound features a unique triple-helical structure composed of Ag(I) atoms, along with hydrogen-bonded frameworks generated by uncoordinated ClO4- counterions and solvent molecules.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
E. Broclawik, K. Gora-Marek, M. Radon, T. Bucko, A. Stepniewski
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Chemistry, Physical
Pawel Rejmak, Jerzy Datka, Ewa Broclawik
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2018)
Article
Chemistry, Physical
Pawel Rejmak, Jerzy Datka, Ewa Broclawik
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2019)
Article
Biochemistry & Molecular Biology
Mariusz Gackowski, Jerzy Podobinski, Ewa Broclawik, Jerzy Datka
Review
Biochemistry & Molecular Biology
Ewa Broclawik, Pawel Kozyra, Mariusz Mitoraj, Mariusz Radon, Pawel Rejmak
Summary: This review emphasizes the importance of molecular modeling methods in the application to zeolitic active sites and highlights the necessity of close cooperation between theory and experiment, resulting in advances in computational methods and experimental techniques.
Article
Chemistry, Physical
Gabriela Jajko, Karolina Tarach, Kinga Gora-Marek, Pawel Kozyra, Witold Piskorz
Summary: This study characterizes the properties of zeolites for their use as catalysts in xylene isomerization and ethanol-to-hydrocarbon processes. Quantum chemical calculations were used to optimize structures and identify probable intermediate products, as spectroscopic identification was not possible. Thermal effects and Gibbs free energies were also considered in the analysis of the hydrocarbon ring structures to propose the most likely intermediate products.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Nanoscience & Nanotechnology
Magdalena Lupa, Pawel Kozyra, Gabriela Jajko, Dariusz Matoga
Summary: Proton-conducting metal-organic frameworks (MOFs) can achieve superprotonic conductivity through solvent-free mechanochemistry and anion coordination. The conductivity of CPO-27 materials can be controlled over several orders of magnitude by selecting metals and dosing ammonium thiocyanate mechanochemically.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Gabriela Jajko, Pawel Kozyra, Juan Jose Gutierrez-Sevillano, Waclaw Makowski, Sofia Calero
Summary: The rapid increase in atmospheric carbon dioxide due to human activities poses a significant environmental challenge. Current technologies are not advanced enough to switch existing infrastructure to cleaner alternatives, thus making carbon dioxide capture techniques crucial. The UiO-66 material structure provides high stability and increased selectivity for carbon dioxide adsorption by pre-adsorption of water and methanol in the pores. Studies have shown that the adsorption sites in the material play a key role in the enhanced CO2 adsorption in the presence of water and methanol, as polar solvents.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Gabriela Jajko, Pawel Kozyra, Maciej Strzempek, Paulina Indyka, Marcin Zajac, Stefan Witkowski, Witold Piskorz
Summary: This article presents the results of computational structural studies on Al-containing zeolites, using periodic DFT + D modelling and FDMNES for XAS simulations, and verifying with EXAFS spectroscopy and PXRD. The applicability of RDF to screen out the postulated zeolite structure is also discussed, with further verification by HR-TEM imaging.
Article
Chemistry, Applied
Gabriela Jajko, Juan Jose Gutierrez-Sevillano, Andrzej Slawek, Monika Szufla, Pawel Kozyra, Dariusz Matoga, Waclaw Makowski, Sofia Calero
Summary: In this study, we used a combination of experiments and simulations to investigate the adsorption of water in various UiO-66 frameworks. We proposed a new set of charges for the frameworks that accurately predicted the water-structure interaction at the molecular level. Our findings show that the number of defects in the frameworks significantly affects the water sorption properties. The results also suggest potential applications of these materials in water harvesting from air.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Gabriela Jajko, Patrycja Gryta, Pawel Kozyra, Monika Szufla, Dariusz Matoga, Dorota Matoga, Waclaw Makowski
Summary: In this work, water adsorption in UiO-66 derivatives containing -NH2, -NO2, and -Br substituents was studied using density functional theory (DFT) and Monte Carlo calculations. The results were analyzed through experimental adsorption isotherms and isobars, providing insights into the water adsorption process. Detailed physicochemical characterization helped determine the influence of synthesis temperature on the materials' structure and properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Gabriela Jajko, Sofia Calero, Pawel Kozyra, Waclaw Makowski, Andrzej Slawek, Barbara Gil, Juan Jose Gutierrez-Sevillano
Summary: This study demonstrates that introducing defects to UiO-66 alters its nature from hydrophobic to hydrophilic, affecting the adsorption mechanism of polar and non-polar molecules, based on a combination of theoretical and experimental approaches.
COMMUNICATIONS CHEMISTRY
(2022)
Article
Chemistry, Physical
Magdalena Lupa, Pawel Kozyra, Dariusz Matoga
Summary: Proton-conducting solids that can operate under both anhydrous and humid conditions are crucial for fuel cell development. By incorporating formamidinium or methylammonium ions in CPO-27/MOF-74 metal-organic frameworks, these materials demonstrate high conductivity in both conditions. The highest proton conductivities are achieved under anhydrous conditions, but also maintain conductivity at low relative humidity and low temperatures. The mechanisms of proton transport and the influence of water-free hydrogen bond networks are revealed through DFT modeling and electrochemical impedance measurements.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Gabriela Jajko, Juan Jose Gutierrez Sevillano, Sofia Calero, Waclaw Makowski, Pawel Kozyra
Summary: This study investigated the adsorption of toluene in UiO-66 materials. Toluene is a volatile, aromatic organic molecule that is recognized as the main component of VOCs. The UiO-66 material was found to successfully capture toluene through adjustments to the force field parameters and analysis of occupation profiles and radial distribution functions. These findings provide an understanding of the mechanism of toluene adsorption on UiO-66.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Applied
Qingyuan Zheng, Jack H. Williams, Scott Elgersma, Mick D. Mantle, Andrew J. Sederman, G. Leendert Bezemer, Constant M. Guedon, Lynn F. Gladden
Summary: In this study, a pilot-scale fixed-bed reactor compatible with NMR/MRI was developed for Fischer-Tropsch synthesis. Multiple magnetic resonance techniques were applied to quantitatively characterize different product species within catalyst pellets, providing valuable information for catalyst and reactor optimization.
Article
Chemistry, Applied
Lisa Ramisch, Sebastian Pfaff, Sabrina M. Gericke, Edvin Lundgren, Johan Zetterberg
Summary: We present a combination of optical operando techniques that allow simultaneous measurement of adsorbed species on catalyst surfaces, monitoring of surface oxide formation, and imaging of the gas phase above the catalyst surface. The experimental setup was validated by studying CO oxidation on Pd(100) at different pressures, revealing the effects of pressure on the heterogeneous catalytic reaction.
Article
Chemistry, Applied
Marta Paniagua, Gabriel Morales, Juan A. Melero, Daniel Garcia-Salgado
Summary: The influence of common impurities in levulinic acid on the catalytic performance of different acid catalysts for bio-jet fuel production was studied. It was found that furfural had the greatest detrimental effect on catalyst performance, while propyl-sulfonic acid-modified SBA-15 and sulfonic acid resin Amberlyst-70 showed good regeneration ability.
Article
Chemistry, Applied
Jesus Tapiador, Pedro Leo, Guillermo Calleja, Gisela Orcajo
Summary: This study presents a new MOF material, Zn-URJC-13, with acid and basic sites, permanent porosity, and high affinity to CO2 molecules. The Zn-URJC-13 catalyst exhibits efficient performance in CO2 cycloaddition reactions and can be reused multiple times.
Article
Chemistry, Applied
Dan Zhao, Vita A. Kondratenko, Dmitry E. Doronkin, Shanlei Han, Jan-Dierk Grunwaldt, Uwe Rodemerck, David Linke, Evgenii V. Kondratenko
Summary: This study demonstrates the potential of cheap and commercially available Zr or Ti-based supports and ZnO to serve as active and selective catalysts for propane dehydrogenation (PDH). The catalytically active species formed in situ under PDH conditions consist of isolated ZnOx. ZnOx on the surface of LaZrOx shows the highest rate of propene formation.
Article
Chemistry, Applied
Hanbyeol Kim, Jung Rae Kim, Young-Kwon Park, Jeong-Myeong Ha, Jungho Jae
Summary: In this study, metal phosphates were used as catalysts for biomass conversion to produce sustainable aromatics through DielsAlder cycloaddition reactions. The effects of synthesis method, activation method, and P/Ti molar ratio on the structure and acid properties of titanium phosphate catalysts were systematically studied. The mesoporous titanium phosphate catalyst synthesized by hydrothermal method at 180℃ for 12 h followed by ethanol refluxing at 60℃ for 24 h at a molar P/Ti ratio of 1 showed the highest surface area and acid site density.
Article
Chemistry, Applied
Yasin Khani, Sumin Pyo, Kwang-Eun Jeong, Chul-Ung Kim, Moonis Ali Khan, Byong-Hun Jeon, Kun-Yi Andrew Lin, Siyoung Q. Choi, Young-Kwon Park
Summary: A protonated form of Zeolite Socony Mobil-5 (H-ZSM-5) catalyst was synthesized through a hydrothermal method using different sources of silica. The effect of loading the catalyst with yttrium, samarium, and gadolinium on the acidic properties was investigated. Among the metal-loaded catalysts, the Sm/LHZ catalyst showed the best performance in the methanol to propylene conversion due to its high amount of weak and intermediate acid sites, while the Gd-LHZ catalyst increased the selectivity towards ethane and propane.
Article
Chemistry, Applied
Michael Franc, Ivana Cisarova, Jan Vesely
Summary: The present study investigates an enantioselective cyclization of enals with imidazolone derivatives catalyzed by a combination of achiral Pd(0) complex and chiral secondary amine. Corresponding spirocyclic imidazolones were produced in high yields with moderate diastereoselectivity and excellent enantioselectivity. The developed co-operative catalytic methodology provides a highly substituted spirocyclic scaffold with four stereogenic centers under mild conditions.
Article
Chemistry, Applied
Mauro Alvarez, Jennifer Cueto, David P. Serrano, Pablo Marin, Salvador Ordonez
Summary: This study focuses on improving the formulation and preparation methods of catalysts for the production of dimethyl carbonate. By using suitable catalyst preparation methods and copper salt precursors, the researchers successfully produced catalysts with optimal performance for dimethyl carbonate formation.
Article
Chemistry, Applied
Claudia J. Keijzer, Luc C. J. Smulders, Dennie Wezendonk, Jan Willem de Rijk, Petra E. de Jongh
Summary: This study investigates the catalytic behavior of alpha-alumina supported silver catalysts in the presence of chloride. It is found that the particle size of silver can affect the selectivity of the catalyst, but different strategies lead to different results. In this size range, the selectivity of ethylene oxide is correlated to the Ag : Al2O3 surface ratio.
Article
Chemistry, Applied
Takeshi Aihara, Wataru Aoki, Michikazu Hara, Keigo Kamata
Summary: The development of acid-base bifunctional catalysts is important for promoting specific chemical transformations. In this study, Ti-based perovskite oxides were synthesized and used as catalysts for two C-C bond-forming reactions (cyanosilylation and Knoevenagel condensation). The highly pure SrTiO3 nanoparticles with a high specific surface area exhibited the highest catalytic performance, and could be easily recovered and reused.
Article
Chemistry, Applied
Olga Gorlova, Petra Pribylova, Eliska Vyskocilova, Katerina Peroutkova, Jan Kohout, Iva Paterova
Summary: This study investigates the Baeyer-Villiger oxidation of beta-cyclocitral using tin-modified mixed oxides as catalysts. The optimal reaction conditions and the effects of various factors on the reaction course and selectivity were determined. The results show that tin-modified mixed oxides exhibit high activity and selectivity in the oxidation reaction.
Article
Chemistry, Applied
M. I. Avila, M. M. Alonso-Doncel, L. Briones, G. Gomez-Pozuelo, J. M. Escola, D. P. Serrano, A. Peral, J. A. Botas
Summary: The catalytic fast pyrolysis of lignin using ion-exchanged zeolite catalysts showed significant improvements in bio-oil quality and the production of aromatic hydrocarbons and oxygenated compounds.
Article
Chemistry, Applied
Enrico Catizzone, Giorgia Ferrarelli, Paolo Bruno, Girolamo Giordano, Massimo Migliori
Summary: The acid-catalysed alcohol conversion reaction is a promising route for de-fossilization strategies. Research on pure alcohol conversion and simultaneous dehydration of mixed alcohols have shown different product compositions, with the type and distribution of acid sites affecting the reaction mechanism.
Article
Chemistry, Applied
Alireza Ranjbari, Juho Kim, Jihee Yu, Jiyun Kim, Mireu Park, Nayoung Kim, Kristof Demeestere, Philippe M. Heynderickx
Summary: This study investigated a novel kinetic model for the adsorption and photocatalytic degradation of methyl orange using commercial ZnO and reduced ZnO photocatalysts. The results provided new insights into the interaction of catalysts with molecules of different charges and compared with a previous study on methylene blue. The presence of oxygen vacancies in ZnO and their effects on adsorption and photocatalytic degradation were analyzed, and the photocatalytic degradation rate of reduced ZnO was found to increase significantly.
