Article
Chemistry, Multidisciplinary
Thiago C. dos Santos, Rafael C. Mancera, Marcus V. J. Rocha, Aline F. M. da Silva, Isabelle O. Furtado, Jade Barreto, Fernando Stavale, Braulio S. Archanjo, Jose Walkimar de M. Carneiro, Luciano T. Costa, Celia M. Ronconi
Summary: Investigations on the adsorptions of carbon dioxide and hydrogen on nitrogen-doped porous graphene revealed high adsorption capacities under high-pressure conditions, with the inclusion of nitrogen atoms in the graphene structure enhancing the polarization of Frontier Molecular Orbitals and increasing interaction energy.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Chemistry, Multidisciplinary
K. Jayanthi, Anshuman Chaupatnaik, Prabeer Barpanda, Alexandra Navrotsky
Summary: The titanate family MLi2Ti6O14 (M = 2Na, Sr, Ba, and Pb) shows potential as an alternative to commercial zero-strain Li4Ti5O12 anodes in Li-ion batteries due to its higher packing density, lower working potential, and area specific impedance. The lithiation mechanism in these compounds remains unclear, but there is a strong correlation between thermodynamic stability and observed capacity. The choice of composition for building better batteries can be guided by thermodynamic systematics.
Review
Energy & Fuels
Johny Mouallem, Muhamad Arif, Arshad Raza, Guenther Glatz, Md Motiur Rahman, Mohamed Mahmoud, Stefan Iglauer
Summary: Carbon capture utilization and storage (CCUS) and underground hydrogen storage (UHS) have the potential to contribute to net zero targets. However, the success of these processes relies on factors such as interfacial tension (IFT) and fluid-fluid interactions. This study reviews and analyzes the published IFT data sets for CO2-brine, CO2-oil-brine, and H2-brine systems, aiming to provide an updated repository of IFT datasets, analyze the influencing factors, and improve the understanding of IFT phenomena in subsurface storage.
Article
Green & Sustainable Science & Technology
Lei Hou, Derek Elsworth, Jintang Wang, Junping Zhou, Fengshou Zhang
Summary: This paper systematically reviews the feasibility and prospects of storing CO2 and H2 in fractured shale reservoirs. The study finds that the fracture networks in shale provide significant storage space, in contrast to the pore system in conventional reservoirs. However, there is a lack of knowledge about the characteristics of underground fracture networks, leading to underestimation of injection mass. The symbiotic storage of CO2 and H2 in shale is also discussed, and a new equivalent-fracturing method is proposed to supplement the estimation of CO2/H2 storage prospects.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2024)
Article
Chemistry, Physical
Maxime Van den Bossche, Christoph Rose-Petruck, Hannes Jonsson
Summary: In the CO2 electrochemical reduction on copper electrodes, HCOOH and CO are formed at similar onset potentials, but with different mechanisms due to different transition state energies. These competing reactions are found to have almost equal energies of the rate-limiting steps, resulting in the similar onset potential.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Energy & Fuels
Yirui Peng, Jianmin Gao, Yu Zhang, Jin Zhang, Qiaoqun Sun, Qian Du, Zhipei Tang, Tianhang Zhang
Summary: Compressed CO2 energy storage is a reliable solution for physical energy storage. The main challenge is achieving high-density storage of low-pressure CO2. In this study, a new adsorption transcritical compressed CO2 energy storage system was proposed, using adsorbents for low-pressure, high-density storage. The results showed that the storage density of the adsorption gas storage system was 43.46 kg/m3, 24.8 times higher than the density of CO2. Heating the adsorbents to above 160 degrees Celsius can further increase the storage density.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Biochemistry & Molecular Biology
Nory Marino-Ocampo, Diego F. Rodriguez, Daniel Guerra Diaz, Daniel Zuniga-Nunez, Yorley Duarte, Denis Fuentealba, Flavia C. Zacconi
Summary: Direct FXa inhibitors, including rivaroxaban, apixaban, edoxaban, and betrixaban, are widely used for thromboprophylaxis in cardiovascular diseases. This research focuses on the interaction between these inhibitors and human serum albumin (HSA), which plays a crucial role in the drugs' pharmacokinetics and pharmacodynamic properties. The study reveals that the complex formation between FXa inhibitors and HSA occurs through static quenching and affects HSA's fluorescence. The binding constants obtained through different methods show variations, and molecular dynamics simulations support the suspected binding mode.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
A. Debski, W. Gierlotka, S. Terlicka, W. Gasior
Summary: This paper presents the experimentally determined molar enthalpy of mixing of liquid Mg-Pb alloys, compares the results with thermodynamic models, and optimizes the Mg-Pb phase diagram. Additionally, ab initio calculations were used to compute the formation enthalpy of Mg2Pb phase and analyze its thermodynamic properties and heat content.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
A. Debski, W. Gierlotka, W. Gasior
Summary: The experimentally determined integral enthalpy of mixing of liquid Ag-Mg alloys showed negative deviations from ideal solutions throughout the concentration range. The Ag-Mg system was re-optimized based on calorimetric results and other thermodynamic data available in the literature, while the mechanical properties of Ag-Mg intermetallic phases were calculated using ab initio calculations.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Bin Pan, Xia Yin, Stefan Iglauer
Summary: Rock-fluid interfacial tension (gamma(rock-fluid)) plays a crucial role in gas geo-storage, with pressure, temperature, organic acid, and silica nanofluid concentrations affecting its value. Understanding the variations of gamma(rock-gas) is essential for implementing a more sustainable energy supply chain in gas geo-storage. Insights on the order of gamma(rock-gas) for different gases provide guidance for optimizing gas storage and containment security.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Aurica Precupas, Anca Ruxandra Leonties, Andreea Neacsu, Daniel George Angelescu, Vlad Tudor Popa
Summary: Calorimetric, spectroscopic, and computational investigations were conducted to analyze the thermal stability and conformation of the bovine hemoglobin-naringenin complex. The results revealed that increasing naringenin concentration enhanced and altered the thermal signature of protein aggregation. Binding of naringenin caused minor conformational changes in the protein secondary structure. UV-Vis absorbance and dynamic light scattering measurements indicated the formation of large size aggregates in the presence of high naringenin concentration. Molecular docking and dynamics simulations showed that hydrogen bonds, electrostatic and hydrophobic interactions played significant roles in the binding process. The flavonoid exerted its influence on hemoglobin thermal aggregation as a free component of the system.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Adam Buczkowski, Malgorzata Malinowska-Michalak, Artur Stepniak, Pawel Tokarz, Pawel Urbaniak, Bartlomiej Palecz
Summary: The study shows that PPI G4 macromolecule can bind with Tegafur (TF) in an aqueous environment, and the tetrahydrofuran ring in TF molecule affects the stoichiometry, affinity and thermodynamics of the ligand binding by PPI G4 macromolecule.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Alok Kumar, P. Muthukumar
Summary: This study reports the bed poisoning characteristics of CO2 as a gaseous impurity in the La0.9Ce0.1Ni5 based Metal Hydride Hydrogen Purification System (MHHPS) and the regeneration of the poisoned bed. The experimental results show that the MHHPS is capable of delivering 99.99% pure hydrogen for CO2 impurities up to 20%, but for higher impurity levels (20-50%), the purity ranges from 97.3% to 99.8%. The absorption capacity of the MHHPS significantly decreases when CO2 is present as an impurity, ranging from 0.92 wt% to 0.67 wt% for impurities of 10-50%. However, through bed regeneration, the alloy can be regenerated and achieve a storage capacity of 1.27 wt% in 200 seconds within 2-3 regeneration cycles.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Hao Zhang, Yuhua Zheng, Yanbin Cui
Summary: In this study, nitrogen doped activated carbon (NAC) was synthesized from sustainable biomass by direct activation with the assistance of melamine. The obtained NAC showed enhanced adsorption capability for hydrogen and carbon dioxide, and the facile method of preparing NAC has potential for large-scaled production.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Soching Luikham, A. Mavani, Dipanjali Sinha, Jhimli Bhattacharyya
Summary: A study was conducted to explore the interaction between Yohimbine (YH) and calf thymus DNA (CT-DNA). The results showed that YH can bind to CT-DNA, and the binding is of the static quenching type.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Timur Burganov, Sergey A. Katsyuba, Liliya N. Islamova, Guzel M. Fazleeva, Sirina M. Sharipova, Alexey A. Kalinin, Alexey B. Dobrynin, Antonio Monari, Xavier Assfeld
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
Sergey A. Katsyuba, Sebastian Spicher, Tatiana P. Gerasimova, Stefan Grimme
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Multidisciplinary
Zheng-Wang Qu, Hui Zhu, Sergey A. Katsyuba, Vera L. Mamedova, Vakhid A. Mamedov, Stefan Grimme
Article
Chemistry, Physical
Zheng-Wang Qu, Hui Zhu, Nataliya A. Zhukova, Sergey A. Katsyuba, Vakhid A. Mamedov, Stefan Grimme
Summary: This study investigated the detailed synthesis mechanisms of benzimidazoles and benzimidazolones through extensive DFT calculations, revealing two different types of rearrangement reactions. A simple energetic rule was proposed to determine the type of rearrangement, which may aid in the rational design of novel rearrangements based on spiro-quinoxalinone.
Article
Chemistry, Applied
Timur Burganov, Sergey Katsyuba, Antonio Monari, Alexey Kalinin, Sirina Sharipova, Xavier Assfeld
Summary: The study shows that drastic differences in absorption spectra of structurally close quinoxalinone derivatives can be rationalized using theoretical tools. Protonation weakens the donor-acceptor strengths, limits charge-transfer, and leads to emission response in acidified solutions.
Article
Chemistry, Inorganic & Nuclear
Tatiana P. Gerasimova, Mikhail N. Khrizanforov, Ruslan P. Shekurov, Yulia G. Budnikova, Vasili A. Miluykov, Sergey A. Katsyuba
Summary: The study demonstrates the potential of using Co(II) and Mn(II) metal-organic frameworks with ferrocenyl-phosphinic ligands for storing lithium cations, which could be promising electrode materials for LIBs. The most energetically advantageous location for lithium ions is found to be near the ferrocenyl moiety.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Sergey A. Katsyuba, Sebastian Spicher, Tatiana P. Gerasimova, Stefan Grimme
Summary: Efficient protocols for implicit and explicit quantum mechanical modeling were applied to methyl lactate, proposing a new combination scheme for calculating IR absorption spectra. The solvent significantly influenced the structural changes in different conformers of ML in water and methanol, leading to qualitatively different spectra compared to the gas phase. Liquid-state conformational markers were revealed in the fingerprint region of IR spectra.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Almaz Zagidullin, Elena Grigoreva, Timur Burganov, Sergey Katsyuba, Yongxin Li, Pak-Hing Leung, Vasily Miluykov
Summary: A rational and highly efficient method has been developed to access lithium 2,3,4,5-tetraphenylphospholide directly from white phosphorus, diphenylacetylene, and lithium. This novel synthetic route allows for the synthesis of novel 2,3,4,5-tetraphenyl-1-alkyl-monophospholes and their derivatives. The spatial and electronic structures of these phospholes have been characterized experimentally and computationally, providing insight into their electronic states.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Sergey A. Katsyuba, Tatiana P. Gerasimova, Sebastian Spicher, Fabian Bohle, Stefan Grimme
Summary: The study utilizes an efficient protocol to describe the IR spectra of liquid ethanol and its solutions in CCl4, revealing changes in ethanol conformers in different phases and significant solvent effects on vibrational frequencies and intensities.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Polymer Science
B. S. Akhmadeev, S. N. Podyachev, S. A. Katsyuba, S. Spicher, S. N. Sudakova, G. Sh Gimazetdinova, V. V. Syakaev, O. G. Sinyashin, A. R. Mustafina
Summary: 3-Diketone calix [4]arene (CA) and thiacalix [4]arene (TCA) can form mixed aggregates with 10,12-pentacosadiynoic acid (PCDA) through thin film hydration technique. Computer simulations suggest that these aggregates can serve as a convenient basis for metal ion coordination. The inclusion of CA disrupts the polydiacetylene (PDA) vesicular nanostructure more compared to TCA. The incorporation of TCA and CA ligands influences the conformational and spectral changes of the mixed PDA-bilayers and enables efficient coordination of Tb3+ ions. PDA-bilayers incorporated by terbium TCA complex exhibit a more sensitive response to heavy metal ions compared to their CA-based analogues. The surface exposed TCA rims and carboxylate moieties of PDA provide two different binding sites for Tb3+ and heavy metal ions, affecting the luminescence response of the PDA-TCA terbium complex.
Article
Chemistry, Inorganic & Nuclear
Igor D. Strelnik, Irina Dayanova, Tatiana P. Gerasimova, Sergey A. Katsyuba, Ilya E. Kolesnikov, Alexey Kalinichev, Artemiy Shmelev, Daut R. Islamov, Peter Loennecke, Evamarie Hey-Hawkins, Elvira I. Musina, Andrey A. Karasik
Summary: A synthetic method for a primary 2-(thiophen-2 '-yl)ethylphosphine was developed, and new complexes with multiband emission in the solid state were formed. Quantum chemical calculations explained the observed luminescent behavior.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Sergey A. Katsyuba, Tatiana P. Gerasimova
Summary: The efficient protocols for modeling non-rigid molecules in solution have been used to study the conformational equilibria of 1,2-dichloroethane and 1,2-dibromoethane. The comparison between different approaches demonstrates their reliability, highlighting the importance of using accurate parameters for each medium.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sergey A. Katsyuba, Timur I. Burganov
Summary: This study uses an efficient protocol to model the structure and IR spectra of liquids and solutions, and examines the aqueous solutions of cytosine. The cluster model of a solute surrounded by the first solvation shell of solvent molecules successfully reproduces experimental vibrational frequencies and relative IR and Raman intensities. Different simulation methods are used to obtain Raman spectra and it is found that the PBE functional fails in the simulations of Raman scattering. The changes in Raman and IR bands of cytosine due to hydration are attributed to the combined effect of solute-solute and solute-solvent hydrogen bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Sergey A. Katsyuba, Liliya Mustakimova, Tatiana P. Gerasimova, Timur Burganov, Aisylu R. Sirazieva, Julia K. Voronina, Leisan R. Shamsutdinova, Il'dar Kh Rizvanov, Vakhid A. Mamedov
Summary: The recently developed protocol combining implicit and explicit quantum mechanical modeling is used to study the composition and spectroscopic properties of a series of compounds in solution. The results show that Z-isomers of oxo and hydroxy tautomers exist in perceptible quantities in the solutions, stabilized by intramolecular hydrogen bonds. The dominance of oxo tautomers in DMF and the stabilization of hydroxy forms in DCM are observed.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Sergey A. Katsyuba, Elena E. Zvereva
Summary: The recently developed efficient protocol for quantum mechanical modeling of liquids and solutions is applied to study the structure and IR spectra of ionic liquids, showing that solvation significantly alters the frequencies and intensities of the ionic liquid components.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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)