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
Engineering, Environmental
Xinyang Li, Zhen Shen, Hao Zhang, Xiaoyu Li, Yujie Zhou, Hong Yao
Summary: This study proposes a new strategy to enhance ozone adsorption on catalyst surfaces by applying a positive electric field. Using first-principles density functional theory calculations, the enhanced mechanism and the effects of electric field strength, adsorption site type, and adsorption configuration on the adsorption energy were investigated. The results showed that the application of a positive electric field significantly increased the adsorption energy and the adsorption sites and configurations played a crucial role.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Lin Zhu, Peng Li, Huanhuan Sun, Xiaoxia Han, Yitong Xu, Xiaolei Wang, Bingbing Liu, Yukihiro Ozaki, Bing Zhao
Summary: The study investigates the impact of high pressure on the charge transfer probability in DSSCs, showing that changes in band gap induced by high pressure can enhance CT processes. Additionally, the introduction of Ag NPs in the DSSC system enhances light trapping ability and offers additional CT pathways, potentially improving photoelectric conversion efficiency.
Article
Chemistry, Physical
Ambarish Kumar Singh, Jayaraj Nithyanandhan
Summary: The study explored a series of amphiphilic indoline-based unsymmetrical squaraine dyes, where alkyl groups and glycolic chain were systematically modified to control self-assembly and improve interfacial properties. In nonaqueous DSSCs, increasing the number of carbon atoms in alkyl groups enhanced photovoltaic efficiencies. Addition of chenodeoxycholic acid improved efficiency, while increased carbon atoms in the alkyl groups had a detrimental effect on aqueous DSSC efficiency.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
Ahmed Mahdi Rheima, Anees A. Khadom, Mustafa M. Kadhim
Summary: Dye pollution in water is a severe issue, and this study successfully synthesized titanium dioxide nanoparticles through the use of ultraviolet irradiation process. The nanoparticles showed effective adsorption of dyes, and various models were employed to analyze the adsorption process. The research findings are significant for addressing dye pollution.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Xiaoyang Wang, Liang Zhang, Yuxiang Bu, Wenming Sun
Summary: The study investigates the effects of single atom Pt on oxygen vacancy migration and water dissociation on anatase TiO2(1 0 1) surface through first-principles calculations. Results show that Pt-ads and Pt-5c modes accelerate O-v migration, while Pt-2c and Pt-6c modes decelerate it. Oxygen-poor conditions favor Pt-ads and Pt-2c formation, while oxygen-rich conditions favor Pt-5c and Pt-6c formation.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Multidisciplinary
Michael Wagstaffe, Adrian Dominguez-Castro, Lukas Wenthaus, Steffen Palutke, Dmytro Kutnyakhov, Michael Heber, Federico Pressacco, Siarhei Dziarzhytski, Helena Gleissner, Verena Kristin Gupta, Harald Redlin, Adriel Dominguez, Thomas Frauenheim, Angel Rubio, Andreas Stierle, Heshmat Noei
Summary: We investigated the dynamics of charge transfer at the interface of water and anatase TiO2(101) using femtosecond time-resolved optical pump-soft x-ray probe photoemission study. Our observations, combined with molecular dynamics simulations, showed that ultrafast interfacial hole transfer from TiO2 to molecularly adsorbed water is completed within 285 fs. This is facilitated by the formation of a new hydrogen bond between an O2c site at the surface and a physisorbed water molecule. The efficient trapping of the hole at the TiO2 surface by hydroxyl species (-OH) before the hole transfer process was also suggested.
PHYSICAL REVIEW LETTERS
(2023)
Article
Engineering, Environmental
Faraz Ege, Darshan G. Pahinkar
Summary: A new wash-coating technique was developed to coat a porous layer of MIL-101 (Cr) adsorbent on fused silica microchannels. The optimized adsorbent slurry was prepared using ethanol solvent, silica binder, and MIL-101 (Cr) and inserted into the microchannels. The coatings were characterized using SEM and water adsorption isotherms.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Geochemistry & Geophysics
Zeling Liu, Xiaomei Zhong, Yifan Liu, Hanyun Rao, Hongfu Wei, Wenyuan Hu, Xiaoqin Nie, Mingxue Liu
Summary: Semiconductor minerals play a crucial role in the origin of life and the material geochemical cycle. The adsorption of glycine, an essential amino acid, on different crystal facets of anatase (TiO2) was studied. Hydrothermally synthesized anatase (TiO2) with exposed (001) facets showed higher adsorption capacity for glycine compared to ordinary anatase (TiO2) with exposed (101) facets. The adsorption of glycine on anatase (TiO2) occurred through both dissociative molecules and zwitterion adsorption. This research provides insights into the conditions and mechanisms of amino acid adsorption by semiconductor minerals in a weak acidic environment.
Article
Spectroscopy
Marco Sbroscia, Claudia Pelosi, Giorgia Agresti, Alessio Paolucci, Paola Pogliani, Ludovica Ruggiero, Armida Sodo
Summary: This study focuses on the mural paintings of two of the oldest churches in Cappadocia, shedding light on the evolution of materials and techniques in this region. Analysis of samples reveals the presence of layers from different historical periods and the identification of pigments, offering insights into alteration processes and unique characteristics of the churches' wall paintings.
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Manasi R. Mulay, Natalia Martsinovich
Summary: Understanding the interaction between carboxylic groups and TiO2 is crucial for photocatalytic degradation of pollutants. This study used density functional theory (DFT) calculations to investigate the interaction of several aromatic carboxylic acids with the TiO2 (101) surface. Monodentate adsorbed configurations were found to be more stable than bidentate for all the molecules studied. Dispersion interactions were found to have a significant effect on adsorption energies, stabilizing the tilted monodentate adsorption configuration. Thermodynamic probabilities indicated that the dispersion-stabilized structures were the most abundant. Additionally, the optical absorption of TiO2-acid complexes was found to extend into the visible range.
Article
Chemistry, Physical
Patricia B. Santos, Helio F. Dos Santos, Gustavo F. S. Andrade
Summary: Plasmonic photocatalysis using Ag nanoparticles associated with ZnO has been widely applied for the photodegradation of organic dyes like RB5 under visible light irradiation. In this study, a photodegradation mechanism of the RB5 dye assisted by hydroxyl radicals was proposed through computational simulation, indicating favorable reaction sites and proposed products. The theoretical results supported by experimental data provide an efficient approach to understanding the photodegradation mechanism of RB5, which could have broader applications for other azo dyes.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2021)
Article
Chemistry, Physical
Dongchen Shen, Zhilu Liu, Zhengkai Tu, Song Li
Summary: Metal-organic frameworks (MOFs) with lithium doping show enhanced hydrogen adsorption performance due to the accumulation of lithium ions leading to reduced pore size and strengthened charged-induced dipole interaction. This study compared the hydrogen adsorption performance of lithium-doped MIL-101 models obtained through immersion with randomly distributed lithium ions. The results showed significantly improved hydrogen adsorption capacities in the immersion models.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Chemical
Elif Turker Acar
Summary: The adsorption kinetics and equilibria of azine dyes onto natural sepiolite were investigated in this study. The experimental equilibrium results were well predicted by the Freundlich, Langmuir, and Redlich-Peterson isotherm models. The modified extended Langmuir model satisfactorily fit the adsorption in binary and ternary solutions. The molecular chemical reactivity of the dye molecules estimated based on the Density Functional Theory correlated well with the sorption results. It was found that Methylene Blue is more reactive than Thionin and Safranin O cationic dyes.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Energy & Fuels
Busuyi O. Adebayo, Anirudh Krishnamurthy, Qasim Al-Naddaf, Ali A. Rownaghi, Fateme Rezaei
Summary: The study demonstrates the efficacy of metal/metal oxide-MOF composites as dual function materials for the efficient capture and destruction of VOCs from ultradilute streams.
Article
Chemistry, Applied
Mohammad Asad, Abdullah M. Asiri, Naved Azum, Susanna Monti, Zoheb Karim
Summary: To design efficient and sustainable polymeric water filters, we have chosen a robust microfibrillated cellulose (MFC) as a functional material. Through enzymatic catalysis, we have selectively tuned the MFC, resulting in improved antifouling properties.
CARBOHYDRATE POLYMERS
(2022)
Article
Chemistry, Multidisciplinary
Aswin Gopakumar, Peng Ren, Jianhong Chen, Bruno Vinicius Manzolli Rodrigues, H. Y. Vincent Ching, Aleksander Jaworski, Sabine Van Doorslaer, Anna Rokicinska, Piotr Kustrowski, Giovanni Barcaro, Susanna Monti, Adam Slabon, Shoubhik Das
Summary: The development of smart and sustainable photocatalysts is crucial for the synthesis of H2O2 due to the increasing global demand. Traditional methods of H2O2 synthesis generate chemical waste and require high energy input, making the direct synthesis of H2O2 from seawater using photocatalysts significant.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Lasse K. Sorensen, Daniil E. Khrennikov, Valeriy S. Gerasimov, Alexander E. Ershov, Maxim A. Vysotin, Susanna Monti, Vadim Zakomirnyi, Sergey P. Polyutov, Hans Agren, Sergey Karpov
Summary: This study investigates the dependence of plasmon resonance excitations in ultrafine gold nanoparticles on heating and melting using an integrated approach. It reveals that the suppression of plasmon resonance is associated with an increase in atom mobility in the lattice and electron-phonon scattering.
Article
Engineering, Chemical
Zoheb Karim, Dimitrios Georgouvelas, Anna Svedberg, Susanna Monti, Aji P. Mathew
Summary: This study evaluates the potential of microfibrillated cellulose (MFC) composite membranes in removing charged pollutants from water. The results show that the assembly of the MFC membranes directly influences the pollutant removal efficiency, with the layered architecture being more efficient. The scalability and tunability of the produced MFC-based membranes are confirmed, along with their high adsorption capacity, flexibility, hydrolytic stability, and mechanical robustness.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
D. Koulentianos, V. Carravetta, R. C. Couto, J. Andersson, A. Hult Roos, R. J. Squibb, M. Wallner, J. H. D. Eland, M. Simon, H. Agren, R. Feifel
Summary: Using a magnetic bottle multi-electron time-of-flight spectrometer in combination with synchrotron radiation, researchers have successfully identified double-core-hole pre-edge and continuum states involving the K-shell of carbon atoms in n-butane. By detecting coincidence events of ejected core electrons and emitted Auger electrons, the main observed spectral features have been assigned based on calculations of excitation energies and intensities. The combination of multi-configurational self-consistent field calculations and static exchange techniques proves to be a viable approach in analyzing double-core-hole spectra.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Physics, Condensed Matter
V Carravetta, R. C. Couto, H. Agren
Summary: This paper presents a historical overview of the development of computational chemistry in the field of x-ray spectroscopy applications. The important contributions of Enrico Clementi as a method and program developer and a supporter of computational research are highlighted. A recent example of x-ray absorption spectroscopy for cationic molecules is discussed as it poses new challenges for electronic structure theory and electron correlation.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Review
Chemistry, Multidisciplinary
Hans Agren, Olle Bjorneholm, Gunnar Ohrwall, Vincenzo Carravetta, Arnaldo Naves de Brito
Summary: We unraveled the microscopic properties of ethanol-water solutions at different concentrations through experimental and theoretical simulations. At low concentrations, ethanol molecules form a film at the surface, while complex intermolecular interactions occur in the bulk.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Sehmus Ozden, Susanna Monti, Valentina Tozzini, Nikita S. Dutta, Stefania Gili, Nick Caggiano, A. James Link, Nicola M. Pugno, John Higgins, Rodney D. Priestley, Craig B. Arnold
Summary: The integration of 2D graphitic carbon with 1D carbon nanofiber allows for the development of an ultralightweight G-CF aerogel with a hierarchical structure, which exhibits low density and high surface area and shows excellent water purification performance.
Review
Chemistry, Multidisciplinary
Olle Bjorneholm, Gunnar Ohrwall, Arnaldo Naves de Brito, Hans Agren, Vincenzo Carravetta
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Physical
Vincenzo Carravetta, Anderson Herbert de Abreu Gomes, Ricardo dos Reis Teixeira Marinho, Gunnar Ohrwall, Hans Agren, Olle Bjorneholm, Arnaldo Naves de Brito
Summary: The study reveals the azeotropic behavior of ethanol and water mixture at specific concentrations, and investigates the surface composition dependence on concentration. Experimental characterization and simulation using a micro-jet photoelectron spectrometer and molecular dynamics are performed. The results demonstrate that the azeotropic behavior arises from the concentration dependence of surface composition.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Optics
Rebecka Lindblad, Ludvig Kjellsson, Emiliano De Santis, Vicente Zamudio-Bayer, Bernd von Issendorff, Stacey L. Sorensen, J. Tobias Lau, Weijie Hua, Vincenzo Carravetta, Jan-Erik Rubensson, Hans Agren, Rafael C. Couto
Summary: Experimental and theoretical analyses show that the NEXAFS spectra of the nitrosonium ion NO+ differ from neutral NO due to the closed-shell nature of the cation.
Article
Chemistry, Multidisciplinary
Cheherazade Trouki, Giovanni Barcaro, Susanna Monti
Summary: In this study, we investigated the assembly and drug release behavior of a drug delivery nanocarrier using reactive molecular dynamics simulations. Our results show that the assembled nanotool composed of ZnO nanoparticles, oleic acid chains, and a drug called carfilzomib is stable in ethanol. However, when immersed in water, the size of the assembly increases, causing the lipids to swell and potentially release the drug cargo.
Article
Chemistry, Multidisciplinary
Zhenlei Zhang, Susanna Monti, Giovanni Barcaro, Ciaran W. Lahive, Peter J. Deuss
Summary: This study combines experimental and computational research to uncover the stereo-preference and mechanism of triflate-catalysed acidolysis. The results can be helpful for further improvement of the chemical process.
Article
Chemistry, Physical
Zheng Chen, Jianhong Chen, Giovanni Barcaro, Tetyana M. Budnyak, Anna Rokicinska, Richard Dronskowski, Serhiy Budnyk, Piotr Kustrowski, Susanna Monti, Adam Slabon
Summary: This study investigates the role of defects in cellulose-derived nitrogen-doped carbon materials on their electrocatalytic activity for nitrate reduction. By synthesizing materials at different temperatures and using structural analyses and theoretical calculations, the researchers found that NDC-800 exhibited the highest reduction efficiency and selectivity.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Review
Chemistry, Physical
Luis Valencia, Rishab Handa, Susanna Monti, Alma Berenice Jasso-Salcedo, Dimitrios Georgouvelas, Ilse Magana, Ramon Diaz de Leon, Krassimir P. Velikov, Aji P. Mathew, Sugam Kumar
Summary: Nanocellulose-based materials are a new class of bio-based building materials that offer high performance and sustainability. However, they have drawbacks such as interaction with bacteria and proteins, low conductivity, poor thermal stability, and high water absorption. Mineralization by growing inorganic subcomponents in situ can improve these issues and introduce new functionalities.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)