Article
Chemistry, Multidisciplinary
Vladan J. Anicijevic, Tamara D. Lazarevic-Pasti, Vesna M. Vasic, Dragana D. Vasic Anicijevic
Summary: The study investigated the adsorption mechanism of pesticide dimethoate on graphene-based materials, revealing a cooperative binding mechanism on the adsorption sites and analyzing the thermodynamics of the adsorption process using various adsorption isotherms. The study also correlated experimental results with Density Functional Theory calculations to describe the reactive features of graphene materials.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Multidisciplinary
Tatsuya Joutsuka, Hiroto Yoshinari, Satoshi Yamauchi
Summary: Proper control of the reactive facets and molecular-level understanding are crucial for enhancing the photocatalytic performance of anatase TiO2, with the (112) surface showing significantly higher photocatalytic activity compared to multi-orientation TiO2. Theoretical calculations and experimental results consistently indicate the importance of the (112) surface in stabilizing adsorbed water molecules and trapping photogenerated holes, leading to its superior photocatalytic properties.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
(2021)
Article
Chemistry, Physical
Linsen Zhou, Yifei Yang, Jun Chen, Ruizhi Qiu, Yunxi Yao
Summary: Au-Ni bimetallic surfaces exhibit shifting desorption temperatures for both CO and H2 with increasing Au coverage, due to changes in adsorption sites and interactions with nearby atoms. In situ studies show CO adsorption at undercoordinated Au atoms and electron negatively charged Au sites modified by nearby Ni atoms. DFT calculations reveal decreasing adsorption energy of CO on Ni top sites with increasing Au coverage, attributed to the geometric ensemble effect and the lowered D-band center after Ni alloying with Au. Additionally, a new H2 desorption peak is observed at intermediate Au coverages, representing desorption from totally isolated Ni sites.
Article
Biochemistry & Molecular Biology
Ximena Jaramillo-Fierro, Sneyder Gaona, Eduardo Valarezo
Summary: Density functional theory (DFT) was used to investigate the effect of La3+ on the electronic properties and photocatalytic activity of the (101) surface of anatase TiO2. The results showed that La3+ doping reduced the bandgap energy and enhanced the adsorption capacity of TiO2. The La/TiO2 semiconductor exhibited better adsorption performance for methylene blue.
Article
Chemistry, Physical
Omer Elmutasim, Muhammad Sajjad, Nirpendra Singh, Yasser AlWahedi, K. Polychronopoulou
Summary: The study investigated the mechanism of SO2 HDS reaction on nickel phosphide surfaces, showing 100% selectivity towards H2S at temperatures below 700 K and dominance of H2O selectivity at higher temperatures. The control steps of the reaction rate at different temperatures and the change in activation energy were analyzed.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Bingxian Chu, Xuemei Ou, Longqing Wei, Hao Liu, Kean Chen, Qiuju Qin, Lingkai Meng, Minguang Fan, Bin Li, Lihui Dong
Summary: The study investigated the effects of doping on the surface and electronic structures of anatase TiO2, finding that doping can activate the surface lattice oxygen and enhance catalytic performance. Hydroxyl groups improve catalytic efficiency by forming bicarbonate, and the reaction mechanism is primarily described as an Eley-Rideal mechanism.
MOLECULAR CATALYSIS
(2021)
Article
Chemistry, Physical
Federico A. Soria, Cristiana Di Valentin
Summary: This study investigates the interaction of nucleic acid components with TiO2 surfaces using dispersion-corrected hybrid DFT calculations, finding that phosphate anion and bases can anchor nucleotides collaboratively in adsorption mode, with nucleotides containing guanine base showing the strongest adsorption.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Xiaojun Zeng, Yunan Tan, Lei Xia, Qingqing Zhang, Galen D. Stucky
Summary: A cation exchange strategy is used to convert layered Ti3C2-Na-TiO2 MXene nanofibers into Ti3C2-Co-TiO2 MXene nanoparticle arrays with open-layered 3D structure and numerous heterogeneous interfaces, which exhibit excellent oxygen evolution reaction (OER) activity.
CHEMICAL COMMUNICATIONS
(2023)
Article
Energy & Fuels
Sharda Mundotiya, Rupesh Singh, Sulay Saha, Rohit Kakkar, Sachin Pal, Deepak Kunzru, Raj Ganesh S. Pala, Sivakumar
Summary: This study investigates the effect of Na on Ni-promoted MoS2 during the HDS of dibenzothiophene (DBT), revealing that Na reduces the HDS activity by replacing Ni sites and making the hydrogen dissociation step more endothermic. An increase in Na concentration decreases the HDS of DBT but has a nonmonotonic effect on the selectivity of different mechanistic pathways. Incorporation of Na in Ni-promoted MoS2 enhances the selectivity towards a cost-effective direct desulfurization (DDS) pathway, although the selectivity decreases after reaching an optimal Na concentration.
Article
Physics, Condensed Matter
Nevzat Yigit, Alexander Genest, Schamil Terloev, Jury Moeller, Guenther Rupprechter
Summary: In this study, room temperature CO oxidation on Co3O4 catalysts was examined by experimental and computational methods. The catalysts pretreated in oxygen at 400 degrees C showed the highest activity, but the activity decreased over time. It was also found that CO bonded to oxygen vacancies at room temperature can block further reaction.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Antranik Jonderian, Manal Ammar, Houssam El-Rassy, Mazen Al-Ghoul
Summary: This study investigates the adsorption of Congo Red dye by self-assembled hierarchical microspheres of lanthanum hydroxide. The microspheres demonstrate rapid adsorption and a complex adsorption mechanism involving water as a crucial factor.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2024)
Article
Physics, Condensed Matter
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The effect of different transition metals and their proportions on NO adsorption on the TiO2 surface was studied using density functional theory (DFT). Results showed that the mixed adsorption model was more stable, and Mn and Fe atoms had a large quantity of active electron clusters, facilitating catalytic reactions.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Hua Du, Cunxian Xi, Bobin Tang, Wenli Chen, Wei Deng, Shurui Cao, Guihua Jiang
Summary: A multifunctional magnetic carbonaceous adsorbent (MBM/OH/BC) was synthesized by co-modifying biochar with NaOH and ball-milling, showing excellent adsorption capacity for Cd2+ and indicating that the joint contribution proportion of three mechanisms to the total adsorption capacity was up to 90%.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Environmental Sciences
Imane Akkari, Zahra Graba, Nacer Bezzi, Mohamed Mehdi Kaci, Farid Ait Merzeg, Nadia Bait, Azedine Ferhati, Guilherme L. Dotto, Yacine Benguerba
Summary: This article investigates the adsorption of Basic Red 46 dye using activated carbon generated from cactus fruit peels. The adsorbent showed a good surface for pollutant uptake and achieved a maximum adsorption capacity of 806.38 mg g(-1). The Freundlich model best represented the equilibrium data, while the pseudo-second-order kinetic model described the adsorption kinetics. Thermodynamic studies indicated that the adsorption process was spontaneous and endothermic. The activated carbon was found to be regenerable up to four times, making it suitable for treating textile wastewaters.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Engineering, Environmental
Ekkachai Martwong, Panachai Thusanaphoom, Arthit Naktham, Juthamas Jitcharoen, Yutthana Wongnongwa, Nathapong Sukhawipat
Summary: This study investigates the synthesis and characterization of a polyacrylamide/natural rubber semi-interpenetrating polymer network hydrogel and its efficiency in removing methyl orange dye. The results showed that the hydrogel exhibited a high adsorption capacity for the dye, especially at a certain ratio of components. The experimental and theoretical findings provide insights into the adsorption mechanism and potential applications of the hydrogel in environmental remediation.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2023)
Article
Nanoscience & Nanotechnology
Gabriele Deplano, Matteo Signorile, Valentina Crocella, Natale Gabriele Porcaro, Cesare Atzori, Bjorn Gading Solemsli, Stian Svelle, Silvia Bordiga
Summary: Cu-exchanged zeolites are important materials in industrial processes, and this study presents a novel technique for quantitatively studying Cu redox speciation in these materials. By using isothermal volumetric adsorption measurements and infrared spectroscopy, a good correlation between results is found, allowing for spectrophotometric quantification. This complementary set of tools provides good sensitivity and precision in quantitatively studying Cu redox speciation at the laboratory scale.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Review
Chemistry, Analytical
Matteo Dotoli, Riccardo Rocca, Mattia Giuliano, Giovanna Nicol, Flavio Parussa, Marcello Baricco, Anna Maria Ferrari, Carlo Nervi, Mauro Francesco Sgroi
Summary: The electrification of passenger cars is an effective way to reduce noxious emissions and mitigate global warming. The use of Li-ion battery packages as energy storage systems is required for this paradigm shift in the transport sector. The integration of battery management systems and sensors is crucial for ensuring the safe operation of automotive battery packages.
Article
Chemistry, Multidisciplinary
Riccardo Rocca, Mauro Francesco Sgroi, Bruno Camino, Maddalena D'Amore, Anna Maria Ferrari
Summary: The development of high-energy cathode materials with low content of critical raw materials is crucial for the progress of lithium-ion battery technology. A computational approach based on DFT has been used to determine the accurate properties of a novel family of lithium-rich sulfides, including their structures, electronic properties, and spectroscopic features.
Article
Chemistry, Applied
Marianna Bellardita, Guillermo Escolano-Casado, Leonardo Palmisano, Lorenzo Mino
Summary: Aryl aldehydes and acids are important industrial intermediates, but their synthesis often requires high temperatures and harmful solvents and oxidant agents. Heterogeneous photocatalysis using TiO2 P25 as photocatalyst in water provides a promising and environmentally friendly method for the selective oxidation of alcohols to aldehydes and acids. The selectivity of the reaction depends on the stability and adsorption of the alcohol and its products on the photocatalyst surface.
Article
Chemistry, Multidisciplinary
Cristina Pavan, Guillermo Escolano-Casado, Chiara Bellomo, Stefania Canana, Maura Tomatis, Riccardo Leinardi, Lorenzo Mino, Francesco Turci
Summary: Crystalline silica is a hazardous material that can cause severe diseases. The specific characteristics of crystalline silica, such as crystal structure and surface chemistry, determine its level of toxicity. Recent research has shown that the presence of nearly free silanols on different crystalline silica polymorphs plays a crucial role in their interaction with biomembranes and their potential toxicity.
FRONTIERS IN CHEMISTRY
(2023)
Article
Nanoscience & Nanotechnology
Davide Salusso, Giorgio Grillo, Maela Manzoli, Matteo Signorile, Spyridon Zafeiratos, Mathias Barreau, Alessandro Damin, Valentina Crocella, Giancarlo Cravotto, Silvia Bordiga
Summary: Frustrated Lewis pairs (FLPs), discovered in recent decades in homogeneous catalysts and more recently in heterogeneous catalysts, have attracted attention for their potential in activating small molecules. However, the activation mechanism of stable molecules like CO2 by FLPs remains unclear. In this study, a spectroscopic investigation of a highly defective CeO2 sample prepared by microwave-assisted synthesis reveals the formation of FLPs. Carbon dioxide activation over the FLPs involves a bidentate carbonate bridging the FLP, with a Ce3+-to-CO2 charge transfer playing a role in enhancing its activation. The reaction of carbon dioxide with methanol to form monomethylcarbonate is used as evidence for the active roles of FLPs and a proposed reaction mechanism clarifies the roles of Ce3+ and oxygen vacancies.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Chiara Nannuzzi, Lorenzo Mino, Silvia Bordiga, Anders H. Pedersen, Jennifer M. Houghton, Peter N. R. Vennestrom, Ton V. W. Janssens, Gloria Berlier
Summary: In this study, two series of VOx/TiO2 catalysts with different surface areas of anatase TiO2 were prepared to find the optimal composition for low temperature NH3 Selective Catalytic Reduction (SCR). The physico-chemical properties of the catalysts were correlated to their performance. It was found that the different surface area of TiO2 supports only affected particle size, while the high surface area TiO2 had a higher amount of defective surface sites. The distribution of VOx species on the two series was similar, with the optimal V density at approximately 5 V at/nm(2).
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Physical
Elizaveta G. Kozyr, Peter N. Njoroge, Sergei V. Chapek, Viktor V. Shapovalov, Alina A. Skorynina, Anna Yu. Pnevskaya, Alexey N. Bulgakov, Alexander V. Soldatov, Francesco Pellegrino, Elena Groppo, Silvia Bordiga, Lorenzo Mino, Aram L. Bugaev
Summary: Photocatalytic hydrogen production is a promising alternative energy route. In this study, operando spectroscopy was used to understand the structure-activity relationships of a catalytic system during the photodeposition of Pt on TiO2 and photostimulated H-2 production. XAS showed an increase in Pt fluorescence correlated with H-2 production, and the final Pt/TiO2 catalyst contained Pt(0) particles. UV-Vis spectroscopy revealed the disappearance of electronic features corresponding to Pt4+ species in the presence of formic acid, resulting in the presence of Pt(0) particles.
Review
Chemistry, Multidisciplinary
Elena Groppo, Sergio Rojas-Buzo, Silvia Bordiga
Summary: Operando IR spectroscopy is a crucial characterization method for studying heterogeneous catalysts under reaction conditions. This review emphasizes the importance of IR spectroscopy by discussing selected case studies that demonstrate its ability to provide relevant information in this field.
Review
Biochemistry & Molecular Biology
Cristina Pavan, Rosangela Santalucia, Guillermo Escolano-Casado, Piero Ugliengo, Lorenzo Mino, Francesco Turci
Summary: The study focuses on the role of hydroxyls (OH) on oxide particles (OxPs) in molecular initiating events leading to OxPs toxicity. The analytical methods used to characterize surface OH, including thermogravimetry, titration, zeta potential measurements, and spectroscopic approaches (NMR, XPS), are discussed. The importance of modelling techniques (MD, DFT) for describing the interactions between membranes/proteins and OxPs surfaces is also highlighted. A new approach methodology (NAM) based on IR spectroscopy and bioanalytical assays is proposed for investigating the molecular interactions of OxPs with biomolecules and membranes.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Matteo Signorile, Davide Salusso, Valentina Crocella, Maria Cristina Paganini, Silvia Bordiga, Francesca Bonino, Davide Ferri
Summary: This article investigates the reaction mechanism of dimethyl carbonate (DMC) production from CO2 and CH3OH over ZrO2 in the liquid phase. In situ ATR-IR spectroscopy was employed to study the formation of DMC. The results show that the activation of CO2 and CH3OH and the formation of reaction products strongly depend on the reaction temperature, with different reaction paths observed at different temperatures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Rujito S. R. Suharbiansah, Muhammad Fernadi Lukman, Chiara Nannuzzi, Anna Wach, Kinga Gora-Marek, Michael Liebau, Ana Palcic, Andreas Poeppl, Gloria Berlier, Silvia Bordiga, Roger Glaeser, Magdalena Jablonska
Summary: Two series of zeolite Y with different particle sizes (approximately 100 or 400 nm) were prepared using different synthesis gel compositions, ageing, and hydrothermal steps. Copper-containing zeolite Y samples were obtained through ion-exchange and characterized. The catalytic activity of these materials varied significantly due to the different copper species present.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Karoline Kvande, Sebastian Prodinger, Bjorn Gading Solemsli, Silvia Bordiga, Elisa Borfecchia, Unni Olsbye, Pablo Beato, Stian Svelle
Summary: Cu-zeolites can activate the C-H bond of ethane and produce ethylene with high selectivity at 150 degrees C in a cyclic protocol. The ethylene yield is influenced by both the zeolite topology and Cu content. Ethylene adsorption studies suggest that oligomerization of ethylene occurs over protonic zeolites but not over Cu-zeolites. We propose that this observation is due to the formation of an ethoxy intermediate.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Anastasia Yu. Molokova, Reza K. Abasabadi, Elisa Borfecchia, Olivier Mathon, Silvia Bordiga, Fei Wen, Gloria Berlier, Ton V. W. Janssens, Kirill A. Lomachenko
Summary: The application of Cu-CHA catalysts for the selective catalytic reduction of NOx by ammonia in exhaust systems of diesel vehicles requires low sulfur fuel due to the catalyst's sensitivity to high concentrations of SO2. In this study, X-ray absorption and emission spectroscopy were used to analyze the interaction between Cu-CHA catalysts and SO2. It was found that SO2 reacts with the [Cu-2(II)(NH3)(4)O-2](2+) complex, resulting in the formation of Cu-I species and sulfated Cu-II complexes. The addition of oxygen re-oxidizes the Cu-I species, making them available for reaction with SO2.
Article
Chemistry, Multidisciplinary
Karoline Kvande, Beatrice Garetto, Gabriele Deplano, Matteo Signorile, Bjorn Gading Solemsli, Sebastian Prodinger, Unni Olsbye, Pablo Beato, Silvia Bordiga, Stian Svelle, Elisa Borfecchia
Summary: This study investigates the dynamic changes of Cu-speciation during light alkane selective oxidation over Cu-mordenite zeolites using temperature-programmed reduction experiments and advanced spectroscopy and data analysis methods. The results reveal multiple CuII and CuI components, and correlations between CuII to CuI reduction, methane consumption, and carbon dioxide production.
