Article
Thermodynamics
G. H. Graaf, J. G. M. Winkelman
Summary: The chemical equilibrium constants for methanol from CO/H-2 reaction were found to be too high compared to experimental results, leading to a re-evaluation of the entropy and enthalpy of formation values. By analyzing the association behavior of methanol vapor and fitting multiple experimental data sources, more accurate relationships for association equilibrium constants and second virial coefficients were derived. The resulting revised values now align with experimental chemical equilibrium data, supporting the accuracy of the model.
FLUID PHASE EQUILIBRIA
(2021)
Article
Engineering, Chemical
Takayuki Kushida, Sakurako Wada, Yukio Furukawa
Summary: We developed a thermochemical model to evaluate the CO2 regeneration energies in aqueous solutions of MEA, DEA, AMP, and IPAE. The regeneration heat includes reaction heat, sensible heat, and vaporization heat. We calculated the reaction heat using our model and determined the concentrations of all chemical species in the CO2 absorption and release states. The contribution of protonation reaction is significant in sterically hindered amines AMP and IPAE, while both protonation and carbamate hydrolysis play important roles in MEA and DEA. Sensible heat dominates the regeneration heat compared to reaction and vaporization heats.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Chemistry, Physical
S. S. Nikitin, O. V. Merkulov, A. D. Bamburov, M. V. Patrakeev
Summary: The presence of SrFe12O19 impurity in perovskite-type ferrites has been found to have a strong negative effect on coulometric titration results. A method has been developed to detect and recover contaminated data, which was successfully verified and used for thermodynamic modeling of defect equilibrium analysis. The obtained thermodynamic parameters show good agreement with published results for similar compositions, confirming the accuracy of the developed method.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Lili Zhao, Minna Zhi, Gernot Frenking
Summary: The force constant is the most general measure for determining the strength of a chemical bond in molecules, providing a direct indicator of the interatomic forces between the fragments A and B at the equilibrium distance. Unlike energy differences, force constants are not subject to the choice of the reference system, making them particularly important for strongly bonded but metastable species.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Physical
Andrii Kutsyk, Oleksii Ilchenko, Yurii Pilhun, Viktoria Nikonova, Vyacheslav Obukhovsky
Summary: This study used vibrational spectroscopy to investigate methanol-chloroform solutions with different mixing ratios. The obtained spectra were analyzed to determine the species and structures present in the solutions. By calculating the minimal sets of possible structures and performing quantum cluster equilibrium calculations, the concentration dependence of the excess enthalpy of the methanol-chloroform solution was explained.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Energy & Fuels
Maria Dolores Robustillo, Davi Eber Sanches de Menezes, Pedro de Alcantara Pessoa Filho
Summary: This work presents the application of a multicycle procedure to determine the dissociation temperature and enthalpy of gas hydrates using high-pressure microcalorimetry (HP-mu DSC). New experimental equilibrium data for methane, ethane, and carbon dioxide hydrates were obtained up to 90 MPa using the multicycle procedure, showing it to be effective and accurate. The method provides high conversion rates, clear baselines, and no exothermic peaks related to metastable phases.
Article
Chemistry, Physical
A. N. Meshkov, G. A. Gamov
Summary: This article describes an algorithm for calculating equilibrium constants and enthalpy changes of chemical reactions based on calorimetric experiment data from different types of instruments. Freeware software that implements the algorithm is also developed. The article briefly discusses differences from existing computer programs and different statistical criteria of maximum likelihood.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Gwydyon Marchelli, Johannes Ingenmey, Oldamur Holloczki, Alain Chaumont, Barbara Kirchner
Summary: Mixtures of hexafluoroisopropanol with either methanol or acetone were analyzed using molecular dynamics simulations and quantum cluster equilibrium calculations. The study found that mixed clusters are preferred in both systems at different molar fractions of hexafluoroisopropanol. Enthalpies and entropies of vaporization for the systems were calculated and showed good agreement with experimental values.
Article
Engineering, Electrical & Electronic
Xiaosong Liu, Hui Li, Weilong Liu, Wei Zhang, Zhe Shi
Summary: Through femtosecond time- and frequency-resolved coherent anti-Stokes Raman scattering spectroscopy, vibrational dynamics and energy transfer processes were identified in nitromethane and methanol mixtures. Intramolecular vibrational energy transfer was found to be governed by vibrational couplings, while the presence of hydrogen bonds acted as a molecular damper leading to faster decay of molecular dynamics in the mixed solutions.
MICROWAVE AND OPTICAL TECHNOLOGY LETTERS
(2021)
Article
Biochemistry & Molecular Biology
M. Victoria Cappellari, Luis F. Marcano-Garcia, Sabrina Simoncelli, Pedro F. Aramendia
Summary: Single molecule fluorescence localization microscopy allows for high-precision molecular localization and correlation analysis. This study presents a method to calculate thermodynamic equilibrium constants and tests it using two different fluorescently labeled chains. The results show that the values obtained from STORM experiments are consistent with those from bulk experiments.
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
(2022)
Article
Thermodynamics
Wenxin Men, Qingshou Peng, Xia Gui
Summary: This study investigated the thermodynamic promotion effects of six epoxy heterocycles on CO2 hydrate formation. The results showed that the presence of epoxy heterocycles significantly increased the hydrate formation temperature, with THF having the highest promoting effect. The proposed thermodynamic model showed satisfactory agreement with experimental data.
FLUID PHASE EQUILIBRIA
(2022)
Article
Chemistry, Physical
Derek Morrelli, Jacob G. Guerra, Prarthana Kumar, Bhvandip Bajwa, V. V. Krishnan, Santanu Maitra
Summary: The purpose of this investigation is to determine if enthalpy-entropy compensation is valid in experiments performed on molecules in multiple solvents. The results indicate that enthalpy-entropy compensation is independent of the solvent condition, supporting its broader role in DEET analogs.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Biochemical Research Methods
Monika Biela, Andrea Kleinova, Matej Uhliar, Erik Klein
Summary: This paper focuses on the theoretical investigation of O-C Bond Dissociation Enthalpy (BDE) of methoxy OCH3 group in substituted anisoles in different environments. The Density Functional Theory (DFT) calculations show a linear correlation between the BDEs and sigma p+ and sigma m constants, indicating the substituent effect on BDE can be predicted using these constants. The method used in this study provides reliable thermochemistry data for demethylation of naturally occurring phenolic compounds.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Review
Chemistry, Physical
Andrea Zachariou, Alexander P. Hawkins, Paul Collier, Russell F. Howe, Stewart F. Parker, David Lennon
Summary: The methanol-to-hydrocarbons reaction is an important industrial process that uses zeolite catalysts to produce light olefins and methylated benzenes. While it has been extensively studied using various physical and spectroscopic methods, neutron scattering has been underutilized. Neutron methods can provide unique insights into the catalyst and the different stages of the process. In this mini-review, we discuss the application of neutron scattering in studying the methanol-to-hydrocarbons reaction and its potential contributions to further research.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Physics, Condensed Matter
Marwan Al-Raeei
Summary: This study derives a novel formula for the specific bond volume of Morse potential based on integral equation theory and boundary conditions. It shows that the specific bond volume depends on temperature, molar volume, and depth of the well. The formula is applied to different molecules and materials, demonstrating its general applicability.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Engineering, Environmental
Lin Du, Li Xu, Kun Li, Christian George, Maofa Ge
Summary: Anthropogenic air pollutants play a role in the formation of biogenic secondary organic aerosols (SOA), but this interaction is poorly understood. This study investigated the formation of SOA through chemical interactions between anthropogenic SO2, NH3, and O3 and biogenic S-caryophyllene. The results showed that while SO2 enhanced SOA formation, NH3 weakened this enhancing effect when coexisting with SO2. NH3 neutralized the particle acidity generated by SO2 oxidation, resulting in suppressed formation of certain products. This study highlights the importance of considering NH3 when evaluating the effects of SO2 on SOA formation via anthropogenic-biogenic interactions.
ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Ruixue Wang, Kun Li, Jianlong Li, Narcisse T. Tsona, Wenxing Wang, Lin Du
Summary: Heterogeneous reactions of acidic gases on mineral dust particles affect the atmosphere, soil, and water environments during long-distance transport. However, the interactions of inorganic and organic acidic gases with aerosols are still poorly understood. In this study, the reactions of sulfur dioxide (SO2) and acrylic acid on titanium dioxide (TiO2) particles were investigated under different conditions. The results reveal the interaction of different acidic gases on the surface of particles and advance the understanding of the heterogeneous reaction of trace gases in complex atmospheric environments.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Chemistry, Physical
Menglan Xiao, Dawei Han, Xueqin Yang, Narcisse Tsona Tchinda, Lin Du, Yucong Guo, Yuechang Wei, Xiaolin Yu, Maofa Ge
Summary: This study constructs a Pt/Ni-CeO2 catalyst via Ni doping, which enhances the catalytic performance of toluene and improves water- and SO2-tolerance. The introduction of Ni induces the generation of abundant oxygen vacancies, facilitating the activation of oxygen species, while the formation of Pt-NiO interface structure restrains the adsorption of water and SO2 molecules.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Correction
Chemistry, Physical
Eva R. Kjaergaard, Emil Vogt, Kristian H. Moller, Ole John Nielsen, Henrik G. Kjaergaard
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jeppe Langeland, Nanna Falk Christensen, Emil Vogt, Christina Kjaer, Thomas Toft Lindkvist, Steen Brondsted Nielsen, Henrik G. Kjaergaard
Summary: This paper investigates the bioluminescence of fireflies, click beetles, and railroadworms, specifically focusing on the role of oxyluciferin in color variation. Experimental and theoretical study of the absorption and emission spectra of 5,5-dimethyl-oxyluciferin anion (keto form) at different temperatures is presented, along with fluorescence-based lifetime measurements. The results reveal the involvement of various vibrational modes in Franck-Condon progressions, with reduced spectral congestion at lower temperatures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Geochemistry & Geophysics
Aijing Song, Jianlong Li, Narcisse T. Tsona, Lin Du
Summary: Sea spray aerosols (SSA) are important contributors to the global aerosol load and have a significant impact on the global climate system and chemical processes. This paper reviews the parametric dependence of SSA production fluxes on environmental variables, particularly focusing on the differences in sea spray source functions (SSSFs) and their application in global climate models and chemical transport models. The paper summarizes the influencing factors of SSA production and the progress in understanding SSSFs, and discusses the application of SSSFs in different models. The review highlights the need for further research in parameterizing SSA production fluxes to improve model simulations and evaluate the impact of SSA emissions.
APPLIED GEOCHEMISTRY
(2023)
Article
Engineering, Environmental
Jian-Lu Duan, Jing-Ya Ma, Xiao-Dong Sun, Xiao-Yu Liu, Yue Wang, Lin Du, Peng-Fei Xia, Xian-Zheng Yuan
Summary: Antibiotic resistance is a global health challenge. This study reveals how bubbles can spread antibiotic resistance genes and interact with the extracellular matrix in the aquatic environment, providing new insights into the dissemination of antibiotic resistance.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Emil Vogt, Iren Simko, Attila G. Csaszar, Henrik G. Kjaergaard
Summary: This study calculated the intramolecular vibrational transition wavenumbers and intensities in different vibrational regions of the water dimer's spectrum, and computed the rotational-vibrational spectrum in the Delta v(OH) = 2 region. The calculated spectrum was obtained by combining results from a full-dimensional vibrational model and a reduced-dimensional vibrational-rotational-tunneling model. The Delta v(OH) = 2 spectral region is characterized by multiple vibrational-rotational-tunneling sub-bands, which contribute to the rich features in the spectrum.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Eva Kjaergaard, Kristian Moller, Henrik Kjaergaard
Summary: This study uses advanced theoretical methods to investigate the oxidation pathways and reaction rates of hydroperoxy amides in the atmosphere, and identifies the oxidation products of hydroperoxy amides under specific conditions. The results indicate that hydroperoxy amides predominantly form imides and have slow reaction rates due to structural constraints.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Eva R. Kjaergaard, Kristian H. Moller, Torsten Berndt, Henrik G. Kjaergaard
Summary: Autoxidation is an important oxidation pathway in the atmosphere for various compounds, including isoprene and monoterpenes. This study reveals that autoxidation also plays a dominant role in the oxidation of nonhydrocarbons like dimethyl sulfide and trimethylamine. The research focuses on the autoxidation of triethylamine and provides theoretical calculations and experimental evidence to support the efficient autoxidation in this compound.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Correction
Chemistry, Physical
Eva R. Kjaergaard, Emil Vogt, Kristian H. Moller, Ole John Nielsen, Henrik G. Kjaergaard
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Environmental Sciences
Sara E. Murphy, John D. Crounse, Kristian H. Moller, Samir P. Rezgui, Nicholas J. Hafeman, James Park, Henrik G. Kjaergaard, Brian M. Stoltz, Paul O. Wennberg
Summary: Through experiments, we found a new ROOR substance in the reaction of RO2 center dot and HO2 center dot, which has a gas-phase branching fraction of 23%. We also observed that the ratio of the rate coefficient for the reaction of RO2 center dot + RO2 center dot to that of RO2 center dot + HO2 center dot is approximately 0.22.
ENVIRONMENTAL SCIENCE-ATMOSPHERES
(2023)
Article
Environmental Sciences
Minglan Xu, Narcisse Tsona Tchinda, Jianlong Li, Lin Du
Summary: Saccharides are important components of sea spray aerosol, and their mechanism of transfer from seawater to aerosol is still debated. This study validated the transfer of soluble saccharides and showed that they can promote the production of aerosol particles, while an insoluble fatty acid film reduces aerosol production.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2023)
Article
Environmental Sciences
Zhaomin Yang, Kun Li, Narcisse T. Tsona, Xin Luo, Lin Du
Summary: Our study investigates the effect of sulfur dioxide (SO2) on aerosol formation and composition. We found that the presence of SO2 leads to a significant increase in particle number concentration, mainly due to the formation of sulfuric acid (H2SO4) from the reactions between stabilized Criegee intermediates and SO2. Additionally, we observed the presence of organosulfates (OSs) which are likely formed through heterogeneous reactions between oxygenated species and H2SO4. These OSs have been previously identified in field studies but their sources and structures were unknown. We also found that the observed OSs are less volatile than their precursors and contribute to particle formation and growth in the presence of SO2.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Christina Kjaer, Emil Vogt, Jeppe Langeland, Nanna Falk Christensen, Thomas Toft Lindkvist, Henrik G. Kjaergaard, Steen Brondsted Nielsen
Summary: Recent developments in fluorescence spectroscopy allow for the measurement of absorption and dispersed fluorescence spectra of isolated molecular ions at low temperatures. Lower temperatures provide narrower spectra and better information on vibronic features. Experiments were conducted on oxazine dyes cooled to around 100 K, and the results showed small Stokes shifts and broader spectra for the darrow-red cations compared to other ionic dyes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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)