Article
Chemistry, Physical
Long Truong Nguyen, Guy Makov
Summary: In this study, the high-pressure structures of SnO and PbO were investigated using density functional theory calculations combined with an evolutionary algorithm. Two new high-pressure polymorphs were predicted, and the transition pressures to these phases were found to be consistent with experimental studies. The weakening of lone pair localization and elastic instability were identified as key factors driving pressure-induced phase transitions, with modulations of the electronic structure of SnO/PbO due to structural transitions upon compression also discussed.
Article
Chemistry, Multidisciplinary
Noura Rahbani, Piotr de Silva, Emmanuel Baudrin
Summary: Transition metal complexes are potential redox mediators for redox flow batteries due to their adjustable electrochemical potentials. However, there is a need for reliable and efficient tools to predict their reduction potentials. This study establishes a suitable density functional theory protocol for prediction by using experimental data of aqueous iron complexes with bidentate ligands, and cross-validates it with different complexes in the redox-flow literature. The accuracy of prediction is found to be more influenced by the solvation model than the functional or basis set. The smallest errors are obtained using the COSMO-RS solvation model (mean average error (MAE)=0.24 V), while a general deviation from experimental results is observed with implicit solvation models. For a set of similar ligands, linear regression can be used for correction (MAE=0.051 V for the initial set of iron complexes).
Article
Chemistry, Physical
Vanessa Jiron, Erick Castellon
Summary: A new model based on virtual anisotropy of molecular density in liquid-crystalline materials is proposed to compute the anisotropic polarizabilities and thermal-expansion coefficients of liquid crystals. The calculated polarizabilities for specific liquid crystals are similar to reported values in literature, indicating the presence of anisotropic thermal expansion phenomena in these materials.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Construction & Building Technology
Haoxia Ma, Hongfa Yu, Bo Da, Yongshan Tan
Summary: The study investigated the rapid freeze-thaw test of ordinary Portland cement concrete (PCC) in different deicers, with results showing that the freeze-thaw damage was mildest in CMA deicer, while water deicer had the highest ice pressure but lowest ice pressure impulse. The freeze-thaw microcracks in concrete were induced by the ice pressure of deicer, and the crack density decreased with the relative depth of the specimen.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Physics, Multidisciplinary
Arijit Mondal
Summary: This study examines the configurational entropy of a many-particle system interacting with a parabolic potential using classical density functional theory. The parabolic potential system is mapped to a hard-sphere system to evaluate the free energy, from which the configurational entropy is obtained and its relationship with the strength of the parabolic potential is studied. The results show a dependence of amorphous structure on the Kauzmann packing fraction, where the extrapolated configurational entropy vanishes.
Article
Physics, Multidisciplinary
Ying Guo, Yumeng Fang, Jun Li
Summary: Detailed DFT calculations were performed to study the properties of crystalline CaF2 in different structures, determining the pressure thresholds for phase transitions and the possibility of coexistence of two phases under high pressure. The pressure dependence of mechanical and thermodynamic properties of CaF2, as well as the behavior of material hardness during phase transitions, were also investigated. Additionally, the electronic structure of CaF2 was analyzed, indicating that the crystal remains an insulator throughout the 0-150 GPa pressure range.
Article
Physics, Multidisciplinary
Yu Liu, Xinguo Ren, Huayun Geng, Mohan Chen
Summary: Modeling the alpha-gamma isostructural phase transition of cerium within the framework of density functional theory is challenging due to difficulties in characterizing the 4f electron in Ce. The study investigates the role of exact exchange in affecting properties of the alpha and gamma phases of cerium. It is found that a small portion of exact exchange close to 0.1 yields an accurate description of these properties, particularly the predicted relative energy between the alpha and gamma phases agreeing with experimental results.
NEW JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Jimin Park, Yeseul Jeong, Hyokyeong Kang, Tae-Yeon Yu, Xieyu Xu, Yangyang Liu, Shizao Xiong, Seon Hwa Lee, Yang-Kook Sun, Jang-Yeon Hwang
Summary: In this study, an electrolyte engineering strategy is introduced by using adiponitrile (ADN) as a dual-functional electrolyte additive in potassium metal batteries (KMBs). The addition of 1 wt.% ADN improves the interfacial stabilities in KMBs, suppresses dendritic growth in the K-metal anode, and enhances the thermal stability of the layered transition metal oxide cathode. Computational calculations and experimental characterizations confirm the role of ADN additive in enhancing the electrochemical properties of KMBs.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Multidisciplinary Sciences
Thomas E. I. I. I. I. I. I. Gartner, Salvatore Torquato, Roberto Car, Pablo G. Debenedetti
Summary: By conducting molecular dynamics simulations, researchers have identified striking characteristics of the liquid-liquid critical point in the glass structure of water, suggesting a surprising relationship between this critical point and the non-equilibrium structure of glassy water. The water-like systems show a strong pressure dependence during vitrification, while simple liquids do not exhibit this behavior.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
S. Rahman, Linyan Wang, H. Saqib, D. Errandonea, Li Yang, Yongsheng Zhao, Yukai Zhuang, Guoying Gao, Lin Wang, Yongjun Tian
Summary: The application of high pressure accelerates the understanding of structure and exotic electronic states in transition metal dichalcogenides, leading to the discovery of intriguing phenomena. HfS2 exhibits tunable electronic properties under pressure, with a gradual narrowing of band-gap below 40 GPa, pressure-induced metallization above 40 GPa, and superconductivity starting around 115 GPa. The high Tc superconductivity induced by pressure is closely related to structural reconstructions and changes in electronic states near the Fermi surface.
MATERIALS TODAY PHYSICS
(2023)
Review
Biochemistry & Molecular Biology
Ewa Napiorkowska, Katarzyna Milcarz, Lukasz Szeleszczuk
Summary: Pressure is an effective thermodynamic variable increasingly used in chemistry to generate new materials or alter existing ones. Quantum chemical calculations, particularly density functional theory (DFT), have been proven to be a powerful tool in predicting material properties and explaining observations from high-pressure experiments.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Mingjie Li, Weizhe Liu, Jiaming Ju, Lixiang Xie, Yuhong Chen, Jinlong Jiang
Summary: A temperature-driven phase transformation strategy was used to synthesize metastable o-CoSe2 and stable c-CoSe2, which showed higher specific capacity and better cycling stability respectively. The unique effects of phase structure on supercapacitive performance were explained through density functional theory calculations and experimental results, providing useful guidance for the design of cobalt diselenide based materials for supercapacitors.
JOURNAL OF POWER SOURCES
(2022)
Article
Physics, Condensed Matter
R. Escamilla, H. Munoz, J. E. Antonio, E. P. Arevalo-Lopez, J. L. Rosas-Huerta, M. Romero
Summary: Research on high-pressure NbC properties and phase transitions revealed the stability and mechanical properties of the two phases B1 and B2, with the phonon dispersion curves indicating the increased stability of the B2 phase under high pressure.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Nanoscience & Nanotechnology
S. Devese, K. Van Koughnet, R. G. Buckley, F. Natali, P. P. Murmu, E. -M. Anton, B. J. Ruck, W. F. Holmes-Hewett
Summary: LuN is a semiconductor with an optical bandgap of around 1.7 eV, and its conductivity can be controlled by nitrogen vacancy doping, leading to defect states at the conduction band minimum and valence band maximum. These findings not only provide information on LuN, but also contribute to a deeper understanding of the electronic properties of the entire rare-earth nitride series.
Article
Physics, Condensed Matter
Rajeev Dutt, Dhanshree Pandey, Aparna Chakrabarti
Summary: This study employs density functional theory to investigate the comprehensive properties of Co(x)TaZ alloys, revealing the influence of different Z elements on alloy structure and properties, as well as comparing the variations in magnetic and thermoelectric performance in different phases.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Nanoscience & Nanotechnology
Purevlkham Myagmarsereejid, Munkhjargal Bat-Erdene, Abdulaziz S. R. Bati, Batjargal Sainbileg, Michitoshi Hayashi, Joseph G. Shapter, Yu Lin Zhong, Munkhbayar Batmunkh
Summary: Modifying light-harvesting materials through doping and functionalization can enhance the efficiency and stability of solar cells. In this study, sulfur-functionalized 2D MXene nanosheets were synthesized and used as doping agents in Sb2S3 light absorbers for solar cells. The best-performing device fabricated in ambient air showed significant performance enhancement compared to cells fabricated in a glovebox filled with an inert gas.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Jake A. Tan, Kaito Takahashi
Summary: This study examines the differences between quantum and classical approaches in calculating infrared spectra. The results show that in a one-dimensional harmonic oscillator with a linear dipole moment function, the quantum and Wigner treatments give similar spectra, while the truncated Wigner method underestimates the intensity of the fundamental transition. In the case of a cubic dipole moment function, both the truncated Wigner and classical methods fail to reproduce the relative intensity between the fundamental and second overtone transitions. Unfortunately, none of the Wigner and classical methods agree with the quantum results for a Morse oscillator with only 1% anharmonicity.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Cheng-chau Chiu, Chung-Yu Wang, Bo-Jie Huang, Jer-Lai Kuo
Summary: We use periodic DFT calculations to study 3d transition metal dihalide monolayers in H- and T-phase. By analyzing the phonon dispersion, we identify possible stable structures and explain trends in the predicted electronic properties. Despite their simple geometric structures, the associated electronic and magnetic properties are not easily understood due to inconsistent results and differences in relative energy between electronic states.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Pei-Kang Tsou, Hai Thi Huynh, Huu Trong Phan, Jer-Lai Kuo
Summary: Understanding the mechanism of collision-induced dissociation in mono-saccharides is challenging due to their high structural diversity. A three-step search scheme with the assistance of neural network potential was proposed to find the transition state from a large number of conformers. The scheme was applied to study the CID reactions in eight types of aldohexose pyranoses and found around 5200 transition states with a mean absolute error of energy less than 4 kJ mol(-1) using the constructed neural network potential.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Huu Trong Phan, Pei-Kang Tsou, Po-Jen Hsu, Jer-Lai Kuo
Summary: Sampling the conformational space of monosaccharides is crucial for interpreting experimental measurements, and a neural network potential (NNP) can improve the accuracy of the computational approach. By training the NNP based on density functional calculations, we obtained a better description of certain aldohexoses. An active learning scheme further enhanced the accuracy of the NNP and enabled the identification of thousands of distinct local minima.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Thanadol Jitwatanasirikul, Thantip Roongcharoen, Pornsawan Sikam, Kaito Takahashi, Thanyada Rungrotmongkol, Supawadee Namuangruk
Summary: Developing highly efficient and selective electrocatalysts is crucial for electrochemical CO2 reduction reaction (CRR). Catalyst studies of transition metal (TM) atom doping to sp(2) carbon materials have been extensively carried out. In this study, researchers evaluated the CRR activity of double-atom catalysts, including homo and hetero metal-Ni doped on graphdiyne (GDY) monolayer using density functional theory calculations. NiNi@GDY showed the most promising performance for producing CH4 from CO2, with a low limiting potential of -0.28 V and excellent thermal stability.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Selengesuren Suragtkhuu, Suvdanchimeg Sunderiya, Solongo Purevdorj, Munkhjargal Bat-Erdene, Batjargal Sainbileg, Michitoshi Hayashi, Abdulaziz S. R. Bati, Joseph G. Shapter, Sarangerel Davaasambuu, Munkhbayar Batmunkh
Summary: Atomically thin Ti3C2Tx (MXene) nanosheets with rich termination groups are used as a solid support to host rhenium (Re) nanoparticles for efficient electrocatalytic hydrogen evolution reaction (HER). The Re@Ti3C2Tx electrocatalyst exhibits promising catalytic activity with low overpotential and excellent stability compared to pristine Ti3C2Tx. The presence of Re greatly enhances the electrocatalytic activity of MXene nanosheets.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Physical
Jun-Ying Feng, Yuan-Pern Lee, Po-Jen Hsu, Jer-Lai Kuo, Takayuki Ebata
Summary: The structures of (pyrazine)2 and (pyrazine)(benzene) hetero-dimer in a supersonic beam were investigated. The most stable structures for both dimers were identified as the cross-displaced K-K stacked structure. The analysis of the infrared spectra and quantum-chemical calculations confirmed the coexistence of multiple isomers in the supersonic jet.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Chunjie Shen, Tetsuo Sasaki, Keisuke Tominaga, Miriding Mutailipu, Michitoshi Hayashi, Feng Zhang, Shilie Pan
Summary: THz spectroscopy is a promising technique to distinguish OH- and F- ligands, which cannot be achieved by X-ray diffraction method. By studying guanidinium fluorooxoborates, it is found that the 16 possible configurations of the B3O3(F, OH)4 anion units have unique THz peaks. Comparing with high-resolution THz spectroscopy, only one configuration is proved to exist, indicating the ordered structure of the anion units.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Poobodin Mano, Supawadee Namuangruk, Kaito Takahashi
Summary: To promote efficient carbon-carbon (CC) bond formation, most studies on nonmetal catalysts for CO2 electroreduction have focused on doping sp2 and sp3 carbon materials. In this study, we investigated the doping of sp hybridization in stable carbon allotrope, graphyne (GRY). Our theoretical calculations showed that boron doping (B-GRY) to the highly abundant sp hybrid linker can selectively produce ethanol with a low limiting potential and a low CC coupling barrier. Additionally, we observed the coexistence of strong CO binding energy and low CC coupling barrier, which breaks the traditional Bell-Evans-Polanyi relation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Houng-Wei Wang, Michitoshi Hayashi
Summary: In this study, the effect of van der Waals force on zigzag carbon nanotubes (CNTs) is investigated, including single-wall CNTs (SWCNTs) and double-walled CNTs (DWCNTs) with various interaction configurations. Geometric optimization, normal mode frequencies, and IR and Raman spectra are calculated using solid-state density functional theory and periodic boundary condition. It is found that the Raman intensity in SWCNTs is independent of tube diameter or electronic structure, while IR absorption increases with tube diameter. The close metallicity of the electronic structure significantly affects the IR simulations. The van der Waals force applied outside the CNTs at a distance longer than 3.0 has minimal effect on Raman spectra, but there are still observable effects on IR absorption. When the van der Waals force acts inside the CNTs, especially at a distance of 2.8 angstrom, both IR and Raman spectra can be significantly enhanced in multiple modes.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Chih-Sheng Hsu, Houng-Wei Wang, Michitoshi Hayashi
Summary: Recently, it has been shown that the electronic properties of MAPbI(3) can be influenced by MA(+) cations, distortions of PbI3+, and phonons, with MAPbI(3) fluctuations during phase transition playing a crucial role. In this study, we investigate the nature of phonons in the THz region using a model system, first-principles simulation method, and energy decomposition analysis. Our simulations reveal that, under specific MA1 and MA2 orientations, the hydrogen atoms of MA2 contribute to THz phonons accompanied by PbI3+ framework distortion.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Yen-Ju Wu, Kaito Takahashi, Jim Jr-Min Lin
Summary: The kinetics of the reaction between the simplest Criegee intermediate (CH2OO) and water vapor were investigated. The study found that the decay of CH2OO involves not only two water molecules, but also one and three water molecules. The results suggest that the decay can be described by a polynomial equation at 298K and 300 Torr. Additionally, the investigation of the kinetic isotope effect provided insights into the reaction mechanism involving hydrogen and oxygen atom motions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jake A. A. Tan, Rona F. Barbarona, Jer-Lai Kuo
Summary: In this study, the vibrational structure of N2H+Ng (Ng = {He, Ne, Ar, Kr, Xe, and Rn}) was investigated using reduced-dimensional calculations. It was found that the vibrational coupling in N2H+ can be controlled by tagging it with different noble gases, resulting in interesting anharmonic effects such as Fermi resonance and combination bands. The comparison of the vibrational spectra revealed a transition of .H+ from an Eigen-like to a Zundel-like state. Additionally, the binding energies for the elimination of Ng in N2H+Ng were determined.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Kaito Takahashi
Summary: In this study, the reactivity of ten Criegee intermediates (CIs) with carbon monoxide and carbon dioxide was systematically evaluated. The reactions involving CO2 exhibited a large substituent dependence, while those involving CO showed a smaller difference. Analysis based on the zwitterionic character suggested that vinyl substitution with π-conjugation resulted in lower reactivity with CO. Furthermore, the reactivity of CIs with CO as well as CO2 was found to be not fast enough to be important in an atmospheric context.
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)