Article
Chemistry, Physical
Xiang Li, Zhiwei Hu, Yujin Cho, Xinyu Li, Hao Sun, Longzheng Cong, Hong-Ji Lin, Sheng-Chieh Liao, Chien-Te Chen, Anna Efimenko, Christoph J. Sahle, Youwen Long, Changqing Jin, Michael C. Downer, John B. Goodenough, Jianshi Zhou
Summary: The study focuses on the difficult synthesis of PbMnO3 under high pressure, analyzing its physical properties through structural refinement and X-ray absorption spectroscopy. This allows for a more consistent understanding of the valence evolution for the entire family of PbTMO3 perovskites.
CHEMISTRY OF MATERIALS
(2021)
Article
Multidisciplinary Sciences
Vipul Chaturvedi, Supriya Ghosh, Dominique Gautreau, William M. Postiglione, John E. Dewey, Patrick Quarterman, Purnima P. Balakrishnan, Brian J. Kirby, Hua Zhou, Huikai Cheng, Amanda Huon, Timothy Charlton, Michael R. Fitzsimmons, Caroline Korostynski, Andrew Jacobson, Lucca Figari, Javier Garcia Barriocanal, Turan Birol, K. Andre Mkhoyan, Chris Leighton
Summary: Researchers have discovered a remarkable phenomenon in praseodymium-containing cobalt oxides where strain tuning can stabilize valence-driven spin-state/structural/metal-insulator transitions in thin films. This result has important technological and fundamental implications.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
Aqel Mashot Jafar, Kawther A. Khalaph, Hussein B. Al Husseini
Summary: In this study, the properties of double perovskite structures Cs2SbAgX6 have been investigated using density functional theory (DFT). The study reveals that these structures are stable in the cubic phase, displaying good elasticity and conductivity. Among them, Cs2SbAgBr6 shows the best thermoelectric performance and is suitable for applications in thermoelectric and spintronic devices. These structures also exhibit absorption in the visible-ultraviolet region, making them suitable for solar cell and optoelectronic device applications.
Article
Chemistry, Physical
Saveer Ahmad Khandy, Thamraa Alshahrani, H. I. Elsaeedy, Dinesh C. Gupta
Summary: In this study, the structural stability, elastic constants, electronic structures, and transport properties of Cs2GeMnI6 and Cs2GeNiI6 double perovskite structures were investigated using Density Functional Theory (DFT) and quantum mechanical calculations. The results showed promising properties for potential applications in spin-based and thermoelectric technologies.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
K. P. Mohamed Jibri, J. Archana, M. Navaneethan, S. Harish
Summary: Among the various thermoelectric oxide materials, perovskites offer more flexibility to adjust the thermoelectric parameters through cation deficiency and substitution. In this study, the effect of A-site cation deficiency and Sr-substitution on the thermoelectric properties of LaCoO3 ceramic was investigated. The electrical conductivity and power factor were found to increase with La deficiency and Sr-substitution, resulting in an improved thermoelectric performance with a maximum power factor value of 78 mu W m(-1) K-2 for the LCO2 composition at 403 K.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Guishun Li, Yu Zhang, Jianqiu Lin, Xionghu Xu, Shaohua Liu, Junfeng Fang, Chengbin Jing, Junhao Chu
Summary: Despite the lack of understanding in the NH3 sensing mechanism of halide perovskite-based sensors, a study demonstrates an anomalous behavior where resistance in perovskite films increases rather than decreases upon exposure to NH3 gas. The mechanism proposed involves NH3 molecules replacing MA(+) cations in MAPbI(3) perovskites, leading to an increase in resistance. This study suggests the potential of perovskite-based NH3 sensors and provides guidance for developing high-performance sensing perovskite materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Inorganic & Nuclear
Rui-Ying Ren, Chang-Yuan Su, Ting Shao, Zhi-Xu Zhang, Pei-Zhi Huang, Yi Zhang, Qiang-Qiang Jia, Da-Wei Fu
Summary: In this study, the dehydration-activated solid-to-solid structural phase transition of a two-dimensional hybrid double perovskite was successfully achieved. The material exhibited good stability in multiple reversible switching during dielectric tests, contributing to the further exploration of properties and potential applications of hybrid double perovskites.
DALTON TRANSACTIONS
(2022)
Article
Materials Science, Multidisciplinary
T. Watanabe, R. Okada, K. Tomiyasu
Summary: Ultrasound velocity measurements reveal two types of symmetry-resolved elastic anomaly in the pseudocubic spin-crossover cobaltite LaCoO3 and the lightly Ni-substituted La(Co0.99Ni0.01)O-3. The temperature dependence of the bulk modulus indicates isostructural lattice instability arising from orbital fluctuations, while the temperature dependence of the shear moduli exhibits elasticity crossover arising from spin crossover. The study also shows that the isostructural lattice instability in LaCoO3 is suppressed with Ni substitution, suggesting the suppression of orbital fluctuations.
Article
Chemistry, Multidisciplinary
Elizabeth A. Pogue, Jack Bond, Cassandra Imperato, John B. S. Abraham, Natalia Drichko, Tyrel M. McQueen
Summary: Oxide perovskites show better stability than halide perovskite compounds in optoelectronic applications. The discovery of Ba2AuIO6, a new gold-containing double perovskite, provides a new pathway for semiconductors with a near-IR band gap but also highlights the challenge of addressing -OH defects for use in optoelectronic devices.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Correction
Materials Science, Multidisciplinary
Manala Tabu Mbumba, Davy Maurice Malouangou, Jadel Matondo Tsiba, Muhammad Waleed Akram, Luyun Bai, Yifan Yang, Mina Guli
Summary: This article presents a compositional engineering solution for reducing trap state density and improving thermal stability in perovskite solar cells.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Maksym Fizer, Mikhailo Slivka, Vasyl Sidey, Vyacheslav Baumer, Ruslan Mariychuk
Summary: The new hexabromotellurate compound exhibits numerous intermolecular interactions, and the 1-protonated triazole cation shows higher thermodynamic stability. The observed NMR upfield shift of the signal can be explained through the analysis of the HOMOs of the neutral and protonated forms of the triazole compound.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Ning Yang, Fengtao Pei, Jie Dou, Yizhou Zhao, Zijian Huang, Yue Ma, Sai Ma, Chenyue Wang, Xiao Zhang, Hao Wang, Cheng Zhu, Yang Bai, Huanping Zhou, Tinglu Song, Yihua Chen, Qi Chen
Summary: A solution for improving the thermal stability of hybrid perovskite solar cells (PSCs) is reported. By introducing hexagonal boron nitride (h-BN) inside the device and a radiator fin outside, the dissipated heat within the absorber can be rapidly removed, effectively reducing the cell temperature. The study shows that this strategy significantly improves the thermal conductivity of perovskite and prolongs the lifetime of PSCs.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Tianqi Niu, Qifan Xue, Hin-Lap Yip
Summary: This review article presents a systematic classification of optimization techniques employed in molecularly engineered perovskite and interface materials for high-performance and stable perovskite solar cells. The achievements highlight the crucial strengths of molecular design in tailoring interfacial properties, mitigating nonradiative losses, optimizing device performance, and retarding degradation processes. Remaining challenges and potential development directions are also proposed for further research in this area.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Timothy D. Siegler, Wiley A. Dunlap-Shohl, Yuhuan Meng, Yuhang Yang, Wylie F. Kau, Preetham P. Sunkari, Chang En Tsai, Zachary J. Armstrong, Yu-Chia Chen, David A. C. Beck, Marina Meila, Hugh W. Hillhouse
Summary: Halide perovskites have the potential to disrupt the photovoltaics market due to their high performance and low cost. However, their degradation under moisture, oxygen, and light raises concerns about their service lifetime. This study reports a water-accelerated photooxidation mechanism that dominates the degradation kinetics of a typical perovskite, CH3NH3PbI3, under specific environmental conditions. The researchers also develop a kinetic model that predicts the degradation rate based on temperature, oxygen and water levels, and illumination. This highlights the need for encapsulation schemes to prevent oxygen ingress and the subsequent water-accelerated photooxidative decomposition.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Inorganic & Nuclear
Qi Gao, Kun Luo, Feifei Ling, Quan Huang, Yang Zhang, Qiaoyi Han, Li Zhu, Yufei Gao, Zhisheng Zhao, Bo Xu, Julong He, Dongli Yu
Summary: This study investigates the atomic structure of the graphite/hBN superlattice, confirming two possible structures and demonstrating their dynamic and elastic stability. The experimental results are consistent with theoretical values, laying a foundation for further research and application of this material.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Ryuichi Seki, Hiroki Takamatsu, Yuka Suzuki, Yoshifumi Oya, Tomonori Ohba
Summary: Investigating the interfacial properties between water and graphene is crucial for various applications due to the influence of the water-carbon interface. The study successfully detected water vapor adsorption on several layer graphene using a lab-made adsorption apparatus. The water-graphene interaction energy increased with increasing water amount, leading to a transformation in water structure and hydrophilic behavior on graphene interfaces.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Inorganic & Nuclear
Yoshiyuki Inaguma, Moemi Oyanagi, Koichiro Ueda
Summary: This study successfully synthesized complex metal fluorides through reactions between metal and solid-state fluorine sources. The synthesis route was found to be applicable for the preparation of other known compounds, highlighting its importance in the exploration of novel inorganic complex metal fluorides.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Kevin Lemoine, Yusuke Nagatani, Jean-Marc Greneche, Yoshiyuki Inaguma
Summary: A new form of LiFe2F6 cathode material was successfully synthesized under high pressure, with a trigonal structure and enhanced Li+ diffusion. The material exhibited paramagnetic structure at 300 K and a magnetic sextet at 77 K, similar to alpha-LiMnFeF6. The first electrochemistry tests showed promising first cycle capacity, suggesting the potential use of this material in next generation batteries.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Electrochemistry
Takumi Hasegawa, Fan Bai, Daisuke Mori, Sou Taminato, Yasuo Takeda, Osamu Yamamoto, Hiroaki Izumi, Hironari Minami, Nobuyuki Imanishi
Summary: In this study, a composite separator consisting of Kimwipe paper and porous polyethylene was successfully used to suppress lithium dendrite formation and growth, providing a new solution for the practical application of lithium metal as a battery anode.
Article
Chemistry, Multidisciplinary
Rebecca Scatena, Ran Liu, Vladimir V. Shvartsman, Dmitry D. Khalyavin, Yoshiyuki Inaguma, Kazunari Yamaura, Alexei A. Belik, Roger D. Johnson
Summary: We demonstrate a polar phase in the columnar perovskite (NaY)MnMnTi4O12, resulting from cation ordering on A site columns, which are oppositely displaced through coupling to B site octahedral tilts. This ordering, controlled by annealing temperature, also polarizes the local dipoles associated with pseudo-Jahn-Teller active Mn2+ ions, generating an additional ferroelectric order. Below T-N approximately 12 K, Mn2+ spins order, making this system rare in having ordered electric and magnetic dipoles on the same transition metal sublattice.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Kai Haraguchi, Sogo Iwakami, Tomonori Ohba
Summary: In this study, fullerene-pillared porous graphene was prepared and its water vapor adsorption properties were investigated both experimentally and through simulations. The results showed that fullerene-pillared porous graphene with a 25±8% fullerene filling ratio had the highest adsorption capacity and uniform nanopores.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Electrochemistry
Shunsuke Hasumi, Sogo Iwakami, Yuto Sasaki, Sharifa Faraezi, Md Sharif Khan, Tomonori Ohba
Summary: Carbon materials like graphite and activated carbon are widely used as electrodes in batteries and electric double-layer capacitors. Graphene, a thin sheet-like material, is considered a fundamental carbon material, but it has been less studied as an electrode material compared to graphite and activated carbons due to its novelty and difficulty in handling. However, the use of graphene electrodes can enhance the performance of nanodevices. This study evaluated the performance of electric double-layer capacitors based on single-layer and bilayer graphene electrodes in different aqueous electrolyte solutions and investigated the charging mechanism using molecular dynamics simulations.
Article
Chemistry, Physical
Yoshiyuki Inaguma, Akihisa Aimi, Takahiro Ao, Yosuke Hamasaki, Daisuke Mori, Koichiro Ueda, Minoru Ikeda, Takahisa Ohno, Kazutaka Mitsuishi
Summary: We synthesized polycrystalline perovskite-type Li-ion-conducting oxides and evaluated their crystal structure, microstructure, ionic conductivity, and electrochemical stability. The compound with the composition Sr0.458Li0.384Ti0.3Ta0.7O3 exhibited the highest bulk and total ionic conductivity, which were higher than those of the reference material LLTO. First-principles calculations showed that the distortion of BO6 octahedra and the second-order Jahn-Teller effect facilitated the diffusion of Li ions. A solid-state Li-ion battery using Sr0.458Li0.384Ti0.3Ta0.7O3 as the electrolyte showed promising performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Hiroshi Takashima, Yoshiyuki Inaguma, Masayoshi Nagao, Katsuhisa Murakami
Summary: We successfully obtained BaSnO3 perovskite thin films with remarkable near-infrared luminescence by van der Waals growth. The films were grown on quartz glass substrates using hexagonal boron nitride as the seed layer, and their crystallinity was confirmed by X-ray diffraction and transmission electron microscopy. The grown film exhibited a broad near-infrared emission peak centered at 920 nm. The transparent BaSnO3 film, with high transparency and remarkable near-infrared emission, obtained through van der Waals-type growth, can be applied in wavelength conversion devices to improve the efficiency of Si single-crystal solar cells. The hexagonal boron nitride seed layer is an effective method for high-quality crystal growth of perovskite-type oxides with various functionalities.
Article
Chemistry, Multidisciplinary
Tomohiro Kakimi, Shuntaro Miyakawa, Sou Taminato, Takaya Saito, Daisuke Mori, Nobuyuki Imanishi
Summary: Coating the surface of a copper electrode with an Al2O3 thin film improves the deposition and dissolution behavior of lithium metal anodes, reducing dendrite growth and enhancing the safety and cycling performance of batteries.
Article
Chemistry, Physical
Yuta Fujimoto, Tomonori Ohba
Summary: Catalysts for methane decomposition are crucial for the development of natural gas applications. This study focused on the use of nanocatalysts on various substrates to achieve efficient methane decomposition and aromatization. The results showed that nanocatalysts on mesoporous SiO2 exhibited high activity and low reaction temperature for hydrogen and benzene production.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Takumi Watanabe, Tomonori Ohba
Summary: Carbon utilization techniques for mitigating global warming are crucial in environmental science. This study demonstrates CO2 thermal reduction using nanocatalysts at temperatures below 1000K and evaluates the CO2 sorption and reduction mechanisms within the temperature range of 300-1000K. The optimal condition for CO2 reduction was found to be in the temperature range of 500-800K.
Article
Chemistry, Physical
Ryusuke Mizuochi, Kengo Oka, Yoshiyuki Inaguma, Kazuhiko Maeda
Summary: A two-dimensional perovskite oxyfluoride electrode, Pb3Fe2O5F2, exhibited high activity for electrochemical oxidation of water, with almost unity faradaic efficiency and a significantly lower oxidation potential compared to the 3D bulk analogue PbFeO2F prepared in a similar manner.
SUSTAINABLE ENERGY & FUELS
(2022)
Article
Chemistry, Physical
Hiroki Takamatsu, Md Sharif Khan, Takuya Araki, Chiharu Urita, Koki Urita, Tomonori Ohba
Summary: This study investigates the ion dynamics mechanism in electrical double layer capacitors (EDLCs) through molecular dynamics simulations and experimental approaches. The research demonstrates that capacitance increases with decreasing pore width, reaching a maximum at a 2 nm pore due to the complex pore structure of activated carbons. Additionally, the presence of idle ions through ion pair formation is proposed as the cause for decreased capacitance. The study also observes fast relaxation time of capacitance and slow ion diffusion in wide pores, indicating fast charge-discharge with slow ion dynamics.
SUSTAINABLE ENERGY & FUELS
(2022)
