Article
Chemistry, Physical
H. Joshi, R. K. Thapa, Amel Laref, Worasak Sukkabot, Lalrinthara Pachuau, Lalmuanpuia Vanchhawng, P. Grima-Gallardo, M. Musa H-E Saad, D. P. Rai
Summary: First Principles calculations were performed on CsPbBr3 to investigate its elastic, electronic and optoelectronic properties. The results show that the calculated energy bandgap is similar to experimentally measured values and the optical spectra exhibit high absorption coefficients in the range of 3-6 eV.
SURFACES AND INTERFACES
(2022)
Article
Multidisciplinary Sciences
Dahvyd Wing, Guy Ohad, Jonah B. Haber, Marina R. Filip, Stephen E. Gant, Jeffrey B. Neaton, Leeor Kronik
Summary: This study presents a simple and inexpensive method to accurately predict fundamental band gaps of crystalline solid-state systems. The method, based on nonempirical optimal tuning of a screened range-separated hybrid functional, has been benchmarked against experiment and found to yield quantitative accuracy across a range of systems.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Spectroscopy
Diwen Liu, Shuyun Huang, Xianzhong Wang, Rongjian Sa
Summary: First-principles calculations were conducted to investigate the structural, mechanical, electronic, and optical properties of ASbS(2) and Na1-xLixSbS2 solid solutions, revealing suitable band gaps for solar cells and the potential for tuning the band gap of NaSbS2 by manipulating Li doping. Alloying was found to be a feasible and effective approach for improving the photovoltaic performance of NaSbS2-based solar cells.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Engineering, Electrical & Electronic
Abdessamad Najim, Bouchaib Hartiti, Hanan Absike, Herve Joel Tchognia Nkuissi, Hicham Labrim, Salah Fadili, Philippe Thevenin, Mehmet Ertugrul
Summary: This study investigated the influence of substitution of bromine (Br) with iodine (I) on the electronic structure and optical characteristics of cubic perovskite CsPbBr3-xIx. The results showed that the compounds exhibited properties of semiconducting materials and could be potential candidates for solar cell and optoelectronic applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Shilin Zhang, Tian Lu, Pengcheng Xu, Qiuling Tao, Minjie Li, Wencong Lu
Summary: By combining machine learning with the SHAP approach, a strategy was proposed to accelerate the discovery of potential HOIPs, revealing key guidelines for the formability of materials in the HOIP structure.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Condensed Matter
Adeeba Naz, Shatha A. Aldaghfag, Muhammad Yaseen, Mehwish K. Butt, Muhammad Kashif, Muhammad Zahid, Shanza Mubashir, H. H. Somaily
Summary: In this study, the FP-LAPW method based on DFT was used to investigate the effects of Ce doping on the band structure and optical properties of BaTiO3 compound. The results revealed that Ce doping can transform Ba1-xCexTiO3 from an indirect band gap semiconductor to a direct band gap semiconductor, and the band gap width decreases with the increase of Ce concentration. Furthermore, the optical behavior of Ba1-xCexTiO3 compounds was evaluated, and it was found that Ce doping could make BaTiO3 compound promising for optical and optoelectronic devices.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Mingyang Jiao, Zhipeng Chen, Nailiang Wang, Licheng Liu
Summary: High-performance electrocatalysts play a crucial role in the hydrogen evolution reaction (HER) in water electrolysis. In this study, cobalt-based dual-atom catalysts were rationally screened using density functional theory calculations and successfully prepared on carbon paper. The experiment and theoretical calculations consistently demonstrated the significant potential of DFT calculation-assisted catalyst development.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Majid Moradian
Summary: The structure and stability of monolayer Sr2S was studied using first principles calculations. The impact of termination states with F, O, and OH on the electronic properties of pure Sr2S in three different configurations was investigated. The pure Sr2S structure was found to be physically stable and a non-magnetic metal. The response of monolayer Sr2S to fluoride, oxide, and hydroxide varied for each configuration. The terminated pure monolayer Sr2S proved to be a promising material for nanoelectronics and spintronic industries.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Jun Yan, Qi Zheng, Shuang-Peng Wang, Yong-Zhi Tian, Wei-Qiang Gong, Feng Gao, Ji-Jun Qiu, Lin Li, Shu-Hui Yang, Mao-Sheng Cao
Summary: High-efficiency electromagnetic functional materials are essential for high-performance electromagnetic absorbers and devices in various fields. Finding and realizing these materials pose great challenges.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Son-Tung Nguyen, Pham Cuong, Nguyen Q. Cuong, Chuong Nguyen
Summary: In this study, novel 2D Janus XMoGeN2 materials were proposed and their controllable electronic features under external electric field and strain were examined using first-principles prediction. The results showed that these materials are structurally and dynamically stable indirect semiconductors, and their electronic band gap and band structures can be controlled by external electric field and strain, making them promising candidates for flexible optoelectronics and nanoelectronics.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Zhen Gao, Xin He, Wenzhong Li, Yao He, Kai Xiong
Summary: In this study, the electronic properties of two-dimensional Janus STiXY2 materials were investigated using first principles. It was found that the electronic characteristics of these materials can be controlled under biaxial strain and an applied electric field. The results suggest that these materials are structurally stable and have indirect band gaps, making them potential candidates for electronic devices. The STiGeP2 monolayer exhibits the highest electron carrier mobility in the x-direction, while the STiGeAs2 monolayer shows the highest electron carrier mobility in the y-direction.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Diwen Liu, Huan Peng, Qiaohong Li, Rongjian Sa
Summary: The study found that CsGeX3 and Cs2GeCl6 are stable at room temperature, while Cs2GeBr6 and Cs2GeI6 are unstable. A phase transition occurs in CsGe1-xSnxI3 systems when the Sn doping ratio is over 0.53, and CsGe2/3Sn1/3I3 and CsGe0.25Sn0.75I3 show a potential tendency for phase segregation, making them promising candidates for solar cells. Overall, the novel lead-free mixed Ge-Sn perovskites demonstrate favorable optoelectronic properties for single-junction solar cells.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Alicja Stachowiak, Kamil Kedzierski, Boleslaw Barszcz, Kamil Kotwica, Danuta Wrobel
Summary: Spectroscopic and electrochemical studies were conducted to determine the energy gaps of four commercially available phthalocyanines, revealing the influence of molecular structure on the energy gaps. Experimental results were highly compatible with DFT calculations, but MP2 method results showed significant discrepancies with both.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Marta Choluj, Md Mehboob Alam, Maarten T. P. Beerepoot, Sebastian P. Sitkiewicz, Eduard Matito, Kenneth Ruud, Robert Zalesny
Summary: We conducted a benchmark study on the performance of density functional approximation (DFA) in predicting two-photon-absorption (2PA) strengths in pi-conjugated molecules. Our results show that global hybrid functionals are best suited to reproduce the absolute values of 2PA strengths of donor-acceptor molecules. Range-separated functionals CAM-B3LYP and optimally tuned LC-BLYP, however, show the highest linear correlations with the reference RI-CC2 results. Hence, we recommend the latter DFAs for structure-property studies across large series of dipolar compounds.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Materials Science, Multidisciplinary
Mohamed Amine Ghebouli, Brahim Ghebouli, Aldjia Zeghad, Tayeb Chihi, Messaoud Fatmi, Sameh Ibrahim Ahmed
Summary: The study focused on the structural, elastic, electronic, dynamic, and optical properties of scandium and yttrium nitrides in the zinc blend structure, utilizing various computational approaches. Results indicated that ScN and YN exhibit elastic stability and ductility in the zinc blend structure, with isotropic linear compressibility and anisotropic mechanical properties.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Energy & Fuels
Kentaro Hatagami, Fuminao Kishimoto, Yudai Kawase, Tomohiro Higashi, Vikas Nandal, Kazuhiko Seki, Kazuhiro Takanabe
Summary: Efficiency of photoelectrochemical overall water splitting using a single n-type semiconducting photoanode depends on various requirements. By incorporating an n-type thin modification surface layer over an n-type photon absorber, it is possible to reduce the onset potential of the photoanode and facilitate bias-free solar water splitting. These findings could provide valuable design guidelines for effective photoanodes using an n-type surface modification layer.
Article
Chemistry, Physical
Xiaofei Lu, Tatsuya Shinagawa, Kazuhiro Takanabe
Summary: Apart from the choice of electrocatalyst, the catalytic performance is greatly affected by the reaction conditions (pressure and temperature) and the operating current density. Strategies developed at low current densities may not be applicable for achieving high electrocatalytic performance. This study focuses on the high flux electroreduction of CO over Cu based electrocatalysts in the form of gas-diffusion electrodes. By conducting detailed microkinetic analysis, the study establishes rate expressions based on elementary steps and interprets the reaction pathways.
Article
Chemistry, Physical
Keisuke Obata, Tomohiro Higashi, Feifan Ye, Masao Katayama, Kazuhiro Takanabe
Summary: Semiconductor photocatalysts are promising for solar energy conversion, and SrTaO2N with a band gap of 2.1 eV is a candidate for visible-light-driven water splitting. However, its poor charge separation efficiency due to reduced Ta4+ sites limits its water splitting efficiency. This study focuses on improving the photocatalytic activity of SrTaO2N by introducing foreign metal cations with a low oxidation state. Among the samples investigated, 1.0 mol % Ga3+-doped SrTaO2N significantly improves the photocatalytic activity, possibly by suppressing the formation of Ta4+ species.
Article
Chemistry, Multidisciplinary
Ayato Takabayashi, Fuminao Kishimoto, Hiroto Tsuchiya, Hitoshi Mikami, Kazuhiro Takanabe
Summary: This study investigates the protection of metal nanoparticles from sintering by selectively forming nanoscale SiO2 shells on Pd supported on TiO2 by ultraviolet (UV) light irradiation. The SiO2 shell prevents thermal aggregation of Pd nanoparticles, maintaining the catalyst's activity even at high temperatures.
NANOSCALE ADVANCES
(2023)
Article
Engineering, Chemical
Yuhang Yu, Sean-Thomas B. Lundin, Keisuke Obata, S. Mani Sarathy, Kazuhiro Takanabe
Summary: A comprehensive microkinetic mechanism for the oxidative coupling of methane (OCM) was developed and verified using a La2O3-CeO2 catalyst. The mechanism accurately predicted the temperature and pressure dependencies of the reaction, providing guidance for achieving high C2-3 yields.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Huihang Qiu, Keisuke Obata, Zhicheng Yuan, Takeshi Nishimoto, Yaerim Lee, Keisuke Nagato, Ikuya Kinefuchi, Junichiro Shiomi, Kazuhiro Takanabe
Summary: The green hydrogen economy is important for carbon neutrality, but industrial-scale water electrolysis needs improvement in efficiency, operation costs, and capital costs. A detailed understanding of bubble behavior in water electrolyzers is necessary to control bubbles. This study investigates how electrolyte properties affect bubble detachment sizes and establishes a quantitative relationship to regulate bubble management through electrolyte engineering.
Article
Chemistry, Multidisciplinary
Hiroki Komiya, Keisuke Obata, Melody Wada, Takeshi Nishimoto, Kazuhiro Takanabe
Summary: Developing highly active electrocatalysts and conductive electrolytescan improve water-splitting efficiency in the presence of chloride ions. This study introduces a new electrolyte engineering approach using a Cl--containing borate/carbonate mixed buffer electrolyte, which enhances conductivity and achieves a competitive value compared to 30 wt % KOH. The optimized performances for HER and OER are achieved by tuning the concentration of cations and operating pH, resulting in a stable zero-gap cell with high faradaic efficiency for seawater splitting.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Multidisciplinary Sciences
Fuminao Kishimoto, Tatsushi Yoshioka, Ryo Ishibashi, Hiroki Yamada, Koki Muraoka, Hiroki Taniguchi, Toru Wakihara, Kazuhiro Takanabe
Summary: Microwave-driven catalytic systems are being recognized for their role in electrification of the chemical industry and creating a unique catalytic reaction field. This study demonstrated the selective heating of single alkali metal cations in aluminosilicate zeolites under microwave irradiation. The selectively heated Cs+ cations showed selective CH4 combustion performance, with COx production occurring only at the heated Cs+ cations while suppressing side reactions in the low-temperature gas phase.
Article
Engineering, Chemical
William J. Movick, Yuuka Kubo, Fuminao Kishimoto, Kazuhiro Takanabe
Summary: The study investigates the impact of in situ NH3 removal techniques on NH3 synthesis reaction, showing that it can significantly increase the reaction rate under milder conditions, overcoming NH3 inhibition and thermodynamic limitations, and can reactivate promoter species.
ACS ENGINEERING AU
(2023)
Article
Chemistry, Physical
Tomohiro Higashi, Hiroshi Nishiyama, Yuriy Pihosh, Kaisei Wakishima, Yudai Kawase, Yutaka Sasaki, Akira Nagaoka, Kenji Yoshino, Kazuhiro Takanabe, Kazunari Domen
Summary: The self-conductivity of tantalum nitride (Ta3N5) thin film-based semitransparent photoanodes can enhance the current in the photoelectrochemical oxygen evolution reaction (PEC OER) without a conducting substrate. By modifying the surface with NiFeOx-electrocatalyst, an optimized Ta3N5 thin film directly fabricated on a transparent insulating quartz substrate achieved a photocurrent density of about 5.9 ± 0.1 mA cm-2 at 1.23 V vs. the reversible hydrogen electrode under simulated AM 1.5G solar illumination. The relationship between the PEC OER performance of NiFeOx-modified Ta3N5 photoanodes and the electrical properties of Ta3N5 thin films was investigated using Hall effect measurements.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Haruka Komada, Keisuke Obata, Duanxing Li, S. Mani Sarathy, Kazuhiro Takanabe
Summary: In this study, a two-stage reactor was used to investigate the successive reactions of oxidative coupling of methane (OCM) products. Homogeneous and heterogeneous gas phase reactions of OCM products on catalysts and supports were systematically investigated. Dehydrogenation and condensation of OCM products were observed in the gas phase, while steam reforming and water gas shift reactions led to the loss of C-2 yield. A design guideline for OCM reactors was proposed based on the findings.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Xiaofei Lu, Tatsuya Shinagawa, Kazuhiro Takanabe
Summary: In addition to the identity of the electrocatalyst materials, the catalytic performance is influenced by the local steady-state environment perturbed by reaction conditions, pressure, and temperature, as well as the operating current density. Strategies developed at low current densities cannot be directly applied to achieve high electrocatalytic performance. This study analyzed the microkinetics of CO electroreduction over high-surface-area Cu-based electrocatalysts, establishing rate expressions and interpreting reaction pathways using Tafel analysis, kinetic isotope effects, and temperature and pressure dependence measurements. The findings revealed the optimal operating conditions for maximizing the performance of specific products.
Article
Materials Science, Multidisciplinary
Taro Saito, Rafia Ahmad, Fuminao Kishimoto, Tomohiro Higashi, Masao Katayama, Luigi Cavallo, Kazuhiro Takanabe
Summary: This study synthesized diverse crystal phases of bismuth oxides induced by the addition of tantalum and investigated their optoelectronic and redox properties using experimental and computational methods. The synthesis conditions, phase transition behavior, and crystal structures were determined and characterized. The study also provided insights into the reducibility and substitutional positions of the atoms in the oxides. These findings are significant for the optoelectronic and thermal catalytic applications of bismuth oxides.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
HanHsuan Huang, Kesiuke Obata, Fuminao Kishimoto, Kazuhiro Takanabe
Summary: This study numerically investigates the impact of a thin p-type modification layer on the photoelectrochemical performance of an n-type photoanode, and finds that the dopant densities are key parameters to control the depletion depths in the p-type modification layer and n-type photon absorber.
MATERIALS ADVANCES
(2022)
Article
Chemistry, Multidisciplinary
Xingyu Qi, Tatsuya Shinagawa, Xiaofei Lu, Yuhki Yui, Masaya Ibe, Kazuhiro Takanabe
Summary: By externally controlling the electrochemical potential of catalysts, this study successfully reduces high coverage of a substance to improve thermal-catalytic rates, leading to a significant increase in CO2 formation rate.
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)
