Article
Engineering, Electrical & Electronic
M. Ben Karoui, S. Saadaoui, A. Torchani, R. Gharbi
Summary: Dyes from plants were used in dye-sensitized solar cells, with TiO2 photoanodes deposited on transparent glass substrates. The structural and morphological properties of the photoanodes were studied, and DSSCs with natural pigments showed higher energy conversion efficiency.
JOURNAL OF ELECTRONIC MATERIALS
(2021)
Article
Chemistry, Applied
Zhihui Wang, Qiang Chen, Yujie Zou, Jin Chen, Yimeng Luo, Yanfang Liu, Shijie Ding, Peng Cai, Jun Yuan, Mao Liang
Summary: The development of two novel L(D-pi-A)(2) type di-anchoring sensitizers, W11-W12, with high photovoltaic performance, efficient light-harvesting, and enhanced self-anti-aggregation ability is reported. Rational adjustment of donor-linking bridges in these dyes results in significantly improved performance, particularly in suppressing interfacial charge recombination and achieving higher open-circuit voltage (V-oc) values. DSSCs sensitized by W12 exhibit a power conversion efficiency of 8.28% and an impressive Voc of 847 mV under standard AM 1.5 G illumination, making them among the highest efficiency cells of L(D-pi-A)(2) type di-anchoring organic dyes.
Article
Environmental Sciences
Inbarajan Kathiravan, Sowmya Sankaranarayanan, Janarthanan Balasundaram, Bhuvana Subramaniam
Summary: This study utilizes the peels of red banana and aloe vera to extract dye sensitizers for dye-sensitized solar cells (DSSCs). It is found that the DSSC made with the dye extracted from aloe vera peel using ethanol as solvent shows the highest efficiency of 0.679%.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Chemistry, Physical
Moteb Alotaibi, Qingqing Wu, Colin Lambert
Summary: In this study, the photocatalytic activities of rutile and anatase TiO2 surfaces are enhanced through the decoration of bipyramidal and trapezoidal Ag5 atomic quantum clusters (AQCs). The introduction of Ag5 AQCs on both surfaces results in the formation of a single polaron, improving the surface activity. The optical response of the composite is improved by the production of mid-gap states within the band gap. Additionally, the adsorption of Ag5 AQCs on anatase TiO2 (101) surfaces requires less energy to form an oxygen vacancy compared to rutile TiO2 (110). This detailed investigation provides new mechanisms for enhancing the photocatalytic efficiency of both rutile and anatase TiO2 surfaces.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
F. Aguilera-Granja, R. H. Aguilera-del-Toro, E. E. Vogel, E. Cisternas
Summary: Density-functional-theoretical calculations were performed to study the adsorption of TiO2 nanoclusters on various substrates with different textures and defects. The results provide information on the energy of different configurations and the relationship between various parameters. Possible extensions of the work are also discussed.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Engineering, Environmental
Waleed Ahmad, Hochan Jeong, Ho-Hyun Nahm, Yeunhee Lee, Eunseuk Park, Heehyeon Lee, Ghulam Ali, Yong-Hyun Kim, Jongsoo Jurng, Youngtak Oh
Summary: Thermal catalytic oxidation using a noble metal catalyst at room temperature is an effective strategy for removing HCHO. In this study, an oxygen vacancy-rich anatase TiO2 was prepared as the support for efficient catalytic conversion of HCHO to CO2 and H2O. The Pt/VO-TiO2 catalyst showed excellent performance in converting 10 ppm HCHO to CO2 and H2O at room temperature and high space velocity.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Ju Hyeon Jung, Hongjun Oh, Bonggeun Shong
Summary: As semiconductor devices shrink in size, understanding the fabrication processes at the molecular level is becoming more important. This study used computational chemistry methods to investigate the fluorination reactions of TiN, TiO2, and SiO2, and compared their surface reactivity for etching processes. The results showed that HF can etch these materials, producing TiF4 and SiF4 as byproducts. While the etching of TiO2 and SiO2 was suggested to be favorable, the reaction of TiN was thermodynamically hindered. This study provides theoretical insights into the fluorination reactivity of TiN and explores the etching selectivity between different materials, which is crucial for the ALE process conditions of TiN.
Article
Chemistry, Physical
Giulia Serrano, Andrea Luigi Sorrentino, Lorenzo Poggini, Brunetto Cortigiani, Claudio Goletti, Roberta Sessoli, Matteo Mannini
Summary: In this study, a terbium(iii)-bis(phthalocyaninato) neutral complex was deposited on the rutile TiO2(110) surface, and its interaction with the surface was studied using Scanning Tunneling Microscopy (STM) and X-ray Photoelectron Spectroscopy (XPS). The results showed that the TiO2 rutile surface favored the adsorption of isolated molecules in a lying down configuration, with the phthalocyanine planes tilted by about 30 degrees. Strong molecule-substrate interactions were observed, with evidence of charge transfer from the molecule to the surface.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Daniele Veclani, Andrea Melchior, Antoni Llobet, Nicola Armaroli, Alessandro Venturini
Summary: The reactivity of a (110) rutile titanium dioxide surface functionalized with different forms of dodecyl-phosphonic acid was studied under various pH conditions using Density Functional based Tight Binding theory. The functionalization of this surface is important for protection against external agents and for anchoring other molecules. The solvation-desolvation process and hydration energy of the acids play a key role in determining the interaction between the acid molecules and the surface in water. The formation of di-anionic acid species is favored by anchoring alkylphosphonic acid to the rutile.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Anum Shahid Malik, Lisa A. Fredin
Summary: Computational modeling of metal oxide surfaces is used to understand complex spectroscopy and catalytic reactivity. In this study, first principles calculations are used to investigate the water oxidation mechanisms and reactivity of rutile TiO2 surfaces. Three low-index facets, (101), (010), and (001), are explored for the first time, and their reactivity is compared to the well-studied (110) surface. The results provide new insights into the selectivity and activity of these surfaces for water oxidation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Tomislav Begusic, Enrico Tapavicza, Jiri Vanicek
Summary: This study explores the applicability of the single-Hessian thawed Gaussian approximation for simulating the vibrational resolved electronic spectra of anharmonic systems. The method is shown to be more robust and accurate than the traditional harmonic approximation, especially in cases where the harmonic approximation breaks down.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Materials Science, Coatings & Films
Olena Berger
Summary: TiO2 is an important material with significant implications in fundamental research and technological applications. The presence of defects has a decisive impact on the chemistry and physics of TiO2. Understanding the science of TiO2-based material interfaces is crucial for progress in this area, and high purity TiO2 single crystals provide an ideal platform for investigating titanium dioxide surfaces under controlled conditions. Surface functionalization enables modification and optimization of the material, resulting in the generation of new targeted properties. Through surface engineering, a new generation of TiO2 surfaces with enhanced functionality has been successfully developed. This review provides a brief overview of experimental and theoretical investigations on the influence of defect states on the crystallographic, electronic, and atomic structures of technologically important TiO2 surfaces, as well as the formation and detection techniques for surface oxygen vacancies. These studies enable the development of functional TiO2 surfaces for high-performance devices in the fields of energy, environment, and health.
SURFACE ENGINEERING
(2022)
Article
Physics, Multidisciplinary
S. Vijayalakshmi, K. A. Srinidhi, R. S. Dharshinipriya
Summary: This study investigated the insertion of sodium into different surfaces of titanium dioxide anatase and silicon carbide using first-principles calculations. The results showed that the (001) surface of TiO2 anatase and the (101) surface of SiC were the preferred surfaces for Na insertion based on the insertion energy calculation. The electronic properties of these preferred surfaces were studied using band structure and density of states calculations. Molecular dynamics simulations revealed that the (101) surface of SiC exhibited a higher movement rate of Na atoms, suggesting its potential as an anode material in sodium-ion batteries.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Chemistry, Physical
Edoardo Mosconi, Asma A. Alothman, Run Long, Waldemar Kaiser, Filippo De Angelis
Summary: Controlling the chemical properties of A-site cations in 2D metal halide perovskites (MHPs) and in 2D/3D assemblies is crucial for stable and efficient optoelectronic devices. This study rationalizes the chemical interactions of different classes of organic cations in 2D MHPs, emphasizing the potential enhancement in stability through hydrogen bonding within the organic framework. This observation may lead to the design of organic cations with stronger intermolecular interactions for increased stability in MHP-based devices.
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Lidia Romani, Andrea Speltini, Rossella Chiara, Marta Morana, Clarissa Coccia, Costanza Tedesco, Vincenza Armenise, Silvia Colella, Antonella Milella, Andrea Listorti, Antonella Profumo, Francesco Ambrosio, Edoardo Mosconi, Riccardo Pau, Federico Pitzalis, Angelica Simbula, Damiano Ricciarelli, Michele Saba, Maria Medina-Llamas, Filippo De Angelis, Lorenzo Malavasi
Summary: There is growing interest in using metal halide perovskites for heterogeneous catalysis. In this study, a Ge-based 2D perovskite material with intrinsic water stability is presented by engineering the organic cation. Through extensive experimental and computational results, it is shown that PhBz2GeBr4 and PhBz2GeI4, incorporating 4-phenylbenzilammonium (PhBz), exhibit relevant air and water stability. The creation of composites embedding graphitic carbon nitride (g-C3N4) demonstrates the effective charge transfer at the heterojunction between the two semiconductors, enabling light-induced hydrogen evolution in an aqueous environment by 2D Ge-based perovskites.
CELL REPORTS PHYSICAL SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Goncalo Valente, Maria Esteve-Rochina, Sergio P. C. Alves, Jose M. G. Martinho, Enrique Orti, Joaquin Calbo, Filipe A. Almeida Paz, Joao Rocha, Manuel Souto
Summary: This study presents an innovative synthesis method for producing highly crystalline and stable perylene-based coordination polymers. The materials have tunable optical and electrochemical properties, and exhibit high stability in the solid state.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Ivan Soriano-Diaz, Eros Radicchi, Beatrice Bizzarri, Olivia Bizzarri, Edoardo Mosconi, Muhammad Waqar Ashraf, Filippo De Angelis, Francesca Nunzi
Summary: The outbreak of viral infectious diseases has led to the need for airborne droplet and surface disinfection strategies, which can be achieved through the use of photocatalytic semiconductors. These semiconductors can generate reactive oxygen species (ROSs) upon photon absorption, which have the potential to disrupt the lipidic membrane of coronaviruses and lead to pathogen death. Density functional theory calculations have been used to investigate the adsorption modes, energetics, and electronic structure of a reference phospholipid on anatase TiO2 nanoparticles, revealing a strong covalent binding and significant interfacial coupling.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Victor Garcia-Lopez, Niccolo Giaconi, Lorenzo Poggini, Joaquin Calbo, Amelie Juhin, Brunetto Cortigiani, Javier Herrero-Martin, Enrique Orti, Matteo Mannini, Miguel Clemente-Leon, Eugenio Coronado
Summary: The synthesis and characterization of a new Co(II) spin-crossover (SCO) complex based on a 4'-(4-carboxyphenyl)-2,2':6',2''-terpyridine ligand are described. The complex can be successfully grafted on the surface of silver while maintaining the spin-crossover behavior. Various techniques including AFM, MALDI-TOF MS, Raman spectroscopy, and XPS measurements confirmed the formation of a monolayer of intact molecules grafted onto the Ag surface through carboxylate groups. Raman spectroscopy, XPS, and XAS supported by first-principles calculations demonstrated a gradual spin transition of the deposited molecules with temperature, which is unprecedented for a monolayer of molecules directly grafted onto a metallic surface.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Marta Morana, Waldemar Kaiser, Rossella Chiara, Benedetta Albini, Daniele Meggiolaro, Edoardo Mosconi, Pietro Galinetto, Filippo De Angelis, Lorenzo Malavasi
Summary: This study investigates the structure-emission property correlations in metal halide perovskites (MHPs) for the development of broadband emitters. The research focuses on a series of low-dimensional lead chloride perovskites containing ditopic aromatic cations. It reveals that the emission properties of the synthesized perovskites depend on the nature of the cation and halide, exhibiting both narrow and broad photoluminescence. Structural analysis shows a correlation between the rigidity of the ditopic cations and the distortions in lead halide octahedra. The theoretical calculations demonstrate that octahedral distortions play a pivotal role in the formation of self-trapped excitons, leading to broad emission and large Stokes shifts, along with the contribution of halide vacancies. The use of conventional octahedral distortion parameters effectively describes the trend of emission properties, providing valuable guidance for materials design.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Rafael Garcia-Meseguer, Enrique Orti, Inaki Tunon, J. Javier Ruiz-Pernia, Juan Arago
Summary: Polyethylene terephthalate (PET) is a commonly used polyester plastic in textiles and packaging, but it is also one of the most discarded after one use. The enzymatic biodegradation of PET has gained interest in recent years. The study investigated the molecular origin of the enhanced catalytic activity of FAST-PETase in PET degradation, finding that the rate-limiting reaction step for FAST-PETase is the acylation stage with a lower energy barrier compared to PETase. The enhancement is mainly attributed to the N233K mutation, inducing a chain folding that affects the catalytic triad and decreases the catalytic barrier.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Luis Leon-Alcaide, Javier Lopez-Cabrelles, Maria Esteve-Rochina, Enrique Orti, Joaquin Calbo, Bas Huisman, Michele Sessolo, Joao Waerenborgh, Bruno Vieira, Guillermo Minguez Espallargas
Summary: Bond breaking is a new tool for postsynthetically modifying the pore structure in metal-organic frameworks. In this study, the concept of clip-off chemistry is extended to ZIF-8, and the different stabilities of bonds between imidazolate and Zn and Fe metal atoms in heterometallic Fe-Zn-ZIF-8 are utilized. It is demonstrated that Fe centers can be selectively removed without affecting the backbone structure supported by Zn atoms. This strategy allows for the creation of mesopores within the highly stable ZIF-8 structure and opens up new possibilities for designing novel hierarchical porous frameworks.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Diego Sorbelli, Paola Belanzoni, Loriano Storchi, Olivia Bizzarri, Beatrice Bizzarri, Edoardo Mosconi, Leonardo Belpassi
Summary: The Energy Decomposition Analysis in combination with Natural Orbitals for Chemical Valence (EDANOCV) is a powerful tool for analyzing chemical bonds. However, the current implementation neglects spin-orbit coupling effects, limiting its applicability. In this study, we extend the method to include relativistic effects and demonstrate its correctness and stability in simple molecular systems. We also apply the method to analyze the metal-ethylene coordination bond in the group 6-element series to understand its behavior involving heavy and superheavy atoms.
Article
Energy & Fuels
Alberto Perrotta, Sara Covella, Francesca Russo, Fabio Palumbo, Antonella Milella, Vincenza Armenise, Francesco Fracassi, Aurora Rizzo, Silvia Colella, Waldemar Kaiser, Asma A. Alothman, Edoardo Mosconi, Filippo De Angelis, Andrea Listorti
Summary: The effective defect passivation of metal halide perovskite (MHP) surfaces through plasma-based dry processing is explored, revealing strong morphological modifications and selective removal of methylammonium moieties as responsible factors for improved solar cell performances. The interaction between different plasma chemistries and MHP thin films is comprehensively investigated, providing insights into the optochemical properties and morphology of the materials. The study highlights the challenges in optimizing O-2 plasma-based solutions for MHP-based devices, as deep-state traps induced by the formation of IO4- species are demonstrated and rationalized.
Article
Chemistry, Physical
Rita B. Cevallos-Toledo, Delia Bellezza, Juan Ferrera-Gonzalez, Angelo Giussani, Enrique Orti, Maria Gonzalez-Bejar, Julia Perez-Prieto
Summary: This study demonstrates efficient cooperative sensitization (CS) upconversion of eosin Y (EOS) dianion after near-infrared (NIR) excitation with the use of Yb3+ (EOS-Yb) material. The emission of EOS dianion shows a linear dependence on EOS-Yb concentration and a quadratic dependence on laser power density. The emission process is non-sensitive to oxygen and has long lifetime in different solvents.
Article
Chemistry, Inorganic & Nuclear
Ivan Soriano-Diaz, Enrique Orti, Angelo Giussani
Summary: In this study, density functional theory calculations were used to investigate three cyclometallated Ir(III) complexes, [Ir(ppy)(2)(bpy)](+), [Ir(ppy)(2)(pbpy)](+), and [Ir(ppy)(2)(dpbpy)](+), in order to explain their different photophysical properties. Despite sharing the same molecular skeleton, the complexes exhibited different emission quantum yields, which was previously attributed to a different ability to non-radiatively decay through axial metal-centered triplet states. This study revealed a new non-radiative decay path mediated by equatorial metal-centered states, which better explained the observed photoemission properties.
DALTON TRANSACTIONS
(2023)
Article
Materials Science, Multidisciplinary
Mauricio Caicedo-Reina, Manuel Perez-Escribano, Javier Urieta-Mora, Ines Garcia-Benito, Joaquin Calbo, Alejandro Ortiz, Braulio Insuasty, Agustin Molina-Ontoria, Enrique Orti, Nazario Martin
Summary: A tailored design of asymmetric hole-transporting materials (HTMs) was reported using a family of new HTMs based on the use of the 5H-dithieno[3,2-b:2’,3’-d]pyran (DTP) moiety. The optoelectronic, electrochemical, and thermal properties of the new HTMs were experimentally and theoretically characterized, showing significant differences in the thermal behavior prompted by different alkyl chain lengths attached to the DTP core. The morphological behavior of the new HTMs played an important role in the deposition on the top surface of the perovskite layer in perovskite solar cells (PSCs).
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Manuel Perez-Escribano, Alberto Fernandez-Alarcon, Enrique Orti, Juan Arago, Jesus Cerda, Joaquin Calbo
Summary: The design of hole-transporting materials (HTMs) as p-type semiconductors for (opto)electronics has received significant attention in recent years. However, the role of molecular shape, material morphology, and dynamic disorder in HTM charge transport has been overlooked. In this study, we characterize the charge transport properties of a novel HTM and compare it with a conventional HTM. Our theoretical calculations reveal the strong influence of molecular shape, dynamic structural fluctuations, and crystal morphology on the charge transport.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Multidisciplinary
Diego J. Vicent, Manuel Perez-Escribano, Abel Cardenas-Valdivia, Ana Barragan, Joaquin Calbo, Jose I. Urgel, David Ecija, Jose Santos, Juan Casado, Enrique Orti, Nazario Martin
Summary: This study focuses on the investigation of relatively unknown tetrabromo-p-quinodimethanes (TBQs) as molecular building blocks. Five derivatives incorporating tetrabromo-anthraquinodimethane (TBAQ) units are showcased, revealing their warped geometry and complex NMR pattern. The study also assesses the sublimation, self-assembly, and reactivity of TBQ3 on Au(111).
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
