Article
Multidisciplinary Sciences
Hanyu Huo, Jian Gao, Ning Zhao, Dongxing Zhang, Nathaniel Graham Holmes, Xiaona Li, Yipeng Sun, Jiamin Fu, Ruying Li, Xiangxin Guo, Xueliang Sun
Summary: The high electronic conductivity of solid-state electrolytes leads to Li dendrite growth, thus hindering the commercialization of solid-state batteries. Here, the authors propose a flexible electron-blocking interface to protect garnet electrolytes from the electronic degradation.
NATURE COMMUNICATIONS
(2021)
Article
Physics, Multidisciplinary
Hongxiang Zong, Victor Naden Robinson, Andreas Hermann, Long Zhao, Sandro Scandolo, Xiangdong Ding, Graeme J. Ackland
Summary: At high pressures, alkali metals undergo a liquid-liquid transition, with the higher-pressure state being an electride liquid characterized by localized anionic behavior of electrons. This transition results in anomalous changes in thermodynamic properties, stemming from significant alterations in local electronic and ionic structures. The research resolves the mystery of how a high-pressure liquid phase can be denser than a closely-packed solid, and has implications for understanding high-pressure thermodynamic properties of alkali metal liquids.
Article
Chemistry, Medicinal
Jaime Carracedo-Cosme, Carlos Romero-Muniz, Pablo Pou, Ruben Perez
Summary: This paper introduces the QUAM-AFM data set, the largest simulated AFM image data set to date, which is designed for chemical identification in organic chemistry. It includes 3D image stacks of 685,513 molecules, along with various data and a searchable graphical user interface.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Multidisciplinary
Chenxi Gao, Jiawei Wang, Yuan Huang, Zixuan Li, Jiyan Zhang, Haoze Kuang, Shuhao Chen, Zanxiang Nie, Shuyi Huang, Wei Li, Yubo Li, Shunyu Jin, Yuanjiang Pan, Teng Long, Jikui Luo, Hang Zhou, Xiaozhi Wang
Summary: Zinc-ion batteries (ZIBs) have gained attention for their safety, energy density, and cost. By using a simple spin-coating technique, a highly flexible free-standing Zn anode was fabricated with improved mechanical properties and conductivity, resulting in high capacity, rate performance, and mechanical flexibility in ZIBs. The volumetric energy density of ZIBs reached 8.22 mW h cm(-3) with a battery thickness of 0.4 mm, demonstrating the promising potential of free-standing Zn anodes for flexible ZIBs.
Article
Chemistry, Multidisciplinary
Chih Shan Tan
Summary: Two-dimensional perovskite materials, particularly lead-based perovskites, are promising for next-generation wide band gap devices due to their superior optoelectronic properties. However, device commercialization is hindered by stability and toxic element issues. By using fluoro-benzene-based divalent ammonium spacer cations and replacing Zn2+ with Pb2+, the stability of two-dimensional perovskites can be improved. These stable lead-free wide band gap structures exhibit better carrier mobility at high-temperature regions, making them suitable for optoelectronic applications at higher temperatures.
Article
Chemistry, Multidisciplinary
Yan Zhao, Kaiyue Jiang, Can Li, Yufeng Liu, Gucheng Zhu, Michele Pizzochero, Efthimios Kaxiras, Dandan Guan, Yaoyi Li, Hao Zheng, Canhua Liu, Jinfeng Jia, Mingpu Qin, Xiaodong Zhuang, Shiyong Wang
Summary: Individual quantum nanomagnets based on metal-free multi-porphyrin systems have been synthesized. The magnetic coupling between porphyrins was tuned by converting specific porphyrin units to their radical or biradical state. The resulting chains exhibit different magnetic properties, with gap excitation in S = 1/2 antiferromagnets and distinct end states in S = 1 antiferromagnets.
Article
Nanoscience & Nanotechnology
Yuvasree Purusothaman, Haoyang Leng, Aman Nanda, Ilan Levine, Shashank Priya
Summary: A lead-free piezoelectric ceramic based on (K,Na)NbO3 is textured using NaNbO3 seeds in the (001) direction, resulting in improved electromechanical coefficients at room temperature. The textured composition with 5 wt % NN template exhibits enhanced electromechanical coefficients and is used to fabricate a flexible piezoelectric energy harvester. The textured energy harvester outperforms the random ceramic-based harvester due to its higher figure-of-merit value.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Yuan Gao, Mingzhe Li, Chi Zhan, Haozhe Zhang, Mengtian Yin, Weiyi Lu, Baoxing Xu
Summary: Water-ion interaction in a nanoconfined environment significantly promotes the formation of ion clusters and limits particle dynamics. Based on this mechanism, a liquid-nanopore energy-dissipation system capable of providing flexible protection to personnel and devices is designed.
ADVANCED MATERIALS
(2023)
Article
Multidisciplinary Sciences
Wei Wang, Shan Chen, Xuelong Liao, Rong Huang, Fengmei Wang, Jialei Chen, Yaxin Wang, Fei Wang, Huan Wang
Summary: By regulating the sequence of chemical reactions, the authors managed to form a gradient phosphatized interphase on the zinc surface, accelerating the transportation and desolvation of zinc ions and improving the cycling performance of zinc metal batteries at low temperatures.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Yong-Hui Song, Jing Ge, Li-Bo Mao, Kun-Hua Wang, Xiao-Lin Tai, Qian Zhang, Le Tang, Jing-Ming Hao, Ji-Song Yao, Jing-Jing Wang, Tao Ma, Jun-Nan Yang, Yi-Feng Lan, Xue-Chen Ru, Li-Zhe Feng, Guozhen Zhang, Yue Lin, Qun Zhang, Hong-Bin Yao
Summary: Solution-processable all-inorganic CsPbI3-xBrx perovskite is a promising material for pure red light-emitting diodes. However, defects in the perovskite significantly reduce device efficiency and stability. In this study, Ruddlesden-Popper planar defects inside the CsPbI3-xBrx perovskite film were identified as the primary form of defects, caused by inhomogeneous halogen ion distribution and lattice strain. A stepwise metastable phase crystallization strategy was developed to minimize the lattice strain, resulting in defect-free CsPbI(3-x)Brx films with improved radiative recombination, narrower emission band, and enhanced spectral stability. By using these high-quality films, spectrally stable pure red perovskite light-emitting diodes were fabricated, achieving an external quantum efficiency of 17.8% and a brightness of 9000 candela meter(-2) with color coordinates required by Rec. 2020.
Review
Chemistry, Physical
Ruifeng Yue, Sankar Ganesh Ramaraj, Hailong Liu, Durgadevi Elamaran, Vidya Elamaran, Vinay Gupta, Sandeep Arya, Sonali Verma, Soumitra Satapathi, Yasuhiro Hayawaka, Xinghui Liu
Summary: Piezoelectric nanogenerator is a promising device that converts mechanical energy into electrical energy. The development of lead-free piezoelectric nanogenerator is necessary due to its less toxic nature. Materials such as ZnO and perovskite have been widely studied for their excellent piezoelectric properties and environmental friendliness. This review discusses the recent achievements and future possibilities of lead-free flexible energy harvesting devices, including stretchable piezoelectric nanowire and nanocomposite nanogenerators.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Iftikhar Hussain, Sarmad Iqbal, Tanveer Hussain, Wai Lok Cheung, Shakeel Ahmad Khan, Jun Zhou, Muhammad Ahmad, Shahid Ali Khan, Charmaine Lamiel, Muhammad Imran, Akram AlFantazi, Kaili Zhang
Summary: In this study, a pouch-type supercapacitor was developed using flexible materials, exhibiting excellent electrochemical activity, high energy density, and cycling stability, showcasing the promising potential for next-generation electrochemical energy storage devices.
MATERIALS TODAY PHYSICS
(2022)
Article
Chemistry, Physical
Su-Hyun Yoo, Mira Todorova, Darshana Wickramaratne, Leigh Weston, Chris G. Van de Walle, Joerg Neugebauer
Summary: The repeated slab approach is the standard to accurately describe surface properties of materials, but for materials with spontaneous polarization, the conventional passivation scheme fails to achieve a charge-neutral surface. The presence of a net surface charge induces a macroscopic electric field, resulting in poor size convergence with respect to slab thickness. A modified passivation method is proposed to account for spontaneous polarization effects and improve convergence with respect to slab thickness, demonstrating robustness and reliability.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Automation & Control Systems
Jingyi Jessica Li, Yiling Elaine Chen, Xin Tong
Summary: This paper discusses the importance of marginal feature ranking, proposes two new ranking criteria to address the limitations of commonly used criteria, and demonstrates their advantages through theoretical and empirical studies.
JOURNAL OF MACHINE LEARNING RESEARCH
(2021)
Article
Physics, Applied
Saswat Mishra, Karthik Guda Vishnu, Alejandro Strachan
Summary: Refractory complex concentrated alloys (RCCAs) are a new class of materials with excellent mechanical properties at high temperatures. Determining their melting temperature (T-m) is crucial for assessing their range of operation. However, experimental determination of this property is challenging, making computational tools highly desirable. In this study, we quantified the uncertainties associated with predicting T-m of RCCAs using density functional theory-based molecular dynamics. We employed two methods and found that a combination of free energy calculations and a dynamical coexistence method provided accurate results with minimal computational cost. We predicted the T-m of equiatomic NbMoTaW to be between 3000 and 3100 K.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Christopher Robertson, Scott Habershon
Summary: This article introduces a simple preconditioning scheme to replace the labor-intensive, human-knowledge-based step of setting up initial reactant and product configurations with an automated deterministic computational scheme. The method minimizes steric hindrance between reactive molecules and minimizes structural differences between reactants and products, providing an efficient way for MEP calculations.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Christopher Robertson, Ross Hyland, Andrew J. D. Lacey, Sebastian Havens, Scott Habershon
Summary: This article addresses the challenge of identifying multistep reaction mechanisms in complex chemical environments. By using a discrete optimization approach and screening autogenerated mechanisms, several barrierless reaction mechanisms for benzene formation in the interstellar medium are identified, which could supplement existing microkinetic models and operate in low temperature environments.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Review
Chemistry, Multidisciplinary
Gareth W. Richings, Scott Habershon
Summary: This article discusses the application of direct quantum dynamics methods in molecular photochemistry. By combining machine learning of potential energy surfaces (PESs) and nonadiabatic couplings with accurate quantum propagation schemes like the multiconfiguration time-dependent Hartree (MCTDH) method, a new generation of direct quantum dynamics tools has been developed that enables accurate on-the-fly simulations of molecular photochemistry. These simulations offer an alternative route to studying excited-state chemistry, such as photodissociation, proton and electron transfer, and ultrafast energy dissipation in complex molecular systems.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Physical
Scott Habershon
Summary: The study demonstrates that a program synthesis approach based on a linear code representation can be used to generate algorithms that approximate the ground-state solutions of one-dimensional time-independent Schrodinger equations. Discrete optimization with simulated annealing is used to identify code sequences that can reproduce the expected ground-state wavefunctions for target PESs. This alternative method shows promise for developing novel algorithms for quantum chemistry applications.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
R. Chantreau Majerus, C. Robertson, S. Habershon
Summary: This study evaluates the performance of four different Hessian update schemes in RPH construction and finds that the symmetric rank-1 Hessian update is not suitable for RPH construction, while the Bofill scheme, the Powell-symmetric Broyden scheme, and the TS-BFGS scheme are the most reliable methods.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Theo Fletcher, Andrew Zhu, Joseph E. Lawrence, David E. Manolopoulos
Summary: This paper introduces a fast implementation of the quasi-centroid molecular dynamics method, where an effective classical potential is obtained using iterative Boltzmann inversion to reproduce the radial and angular distribution functions of molecules in a classical NVT simulation. Through applications to vibrational spectra of gas phase molecules, the results show excellent agreement with QCMD reference calculations and good agreement with the quantum mechanical vibrational spectrum.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
James Gardner, Oscar A. Douglas-Gallardo, Wojciech G. Stark, Julia Westermayr, Svenja M. Janke, Scott Habershon, Reinhard J. Maurer
Summary: This article introduces the NQCDynamics.jl package, developed using the Julia programming language, which provides a framework for chemical dynamics in the condensed phase. The package connects existing atomistic simulation frameworks, electronic structure codes, and machine learning representations, as well as provides infrastructure for developing and deploying new dynamics methods.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Scott Habershon
Summary: This article demonstrates how program synthesis can be used to generate algorithms for approximating vibrational wave functions and energy levels. By improving and modifying the synthesis strategy, the resulting algorithms show improved accuracy and reduced computation time, making them potentially useful for direct simulations of quantum dynamics.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
I. Ismail, C. Robertson, S. Habershon
Summary: Machine-learning methods, such as artificial neural networks, are increasingly used to predict the thermodynamic and kinetic properties of chemical reactions. This study investigates the impact of uncertainty associated with machine-learning predictions of activation energies on observable properties of chemical reaction networks. Guidelines for the reliability of machine-learning-based activation energies in kinetics modeling are suggested based on microkinetics simulations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Idil Ismail, Raphael Chantreau Majerus, Scott Habershon
Summary: Graph-based descriptors provide a simple and compact way to categorize molecular structures and have been widely used for generating chemical reaction network models. Recent advancements have incorporated graph-based methods with semiempirical and ab initio electronic structure calculations to explore mechanistic questions. However, challenges such as chemical accuracy, calculation speeds, and dealing with vast accessible reaction spaces still remain.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
James Gardner, Daniel Corken, Svenja M. Janke, Scott Habershon, Reinhard J. Maurer
Summary: Independent electron surface hopping (IESH) is a computational algorithm used to simulate the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It can model the nonadiabatic effects of electron-hole pair excitations on molecular dynamics. In this study, we present a transparent and efficient implementation of IESH that can accurately predict scattering and desorption probabilities in various systems, ranging from model Hamiltonians to atomistic systems. We also compare the accuracy of IESH with the hierarchical quantum master equation when an external bias potential is applied.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Filippo Bigi, Kevin K. Huguenin-Dumittan, Michele Ceriotti, David E. Manolopoulos
Summary: Machine learning frameworks based on correlations of interatomic positions rely on a discretized description of atomic density, and this study investigates a basis obtained from solving the Laplacian eigenvalue problem within a sphere around the atom of interest. The results show that this basis has controllable smoothness and performs better than some widely used basis sets, comparable to data-driven bases.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Medicinal
Ziad Fakhoury, Gabriele C. Sosso, Scott Habershon
Summary: Recent advances in machine learning methods have made progress in protein structure prediction, but accurately generating and characterizing protein-folding pathways is still challenging. In this study, a directed walk strategy using the residue-level contact-map space was employed to generate protein folding trajectories. The strategy considers protein folding as transitions between connected minima on the potential energy surface. The generated folding paths were validated against direct molecular dynamics simulations, demonstrating the potential of this approach for studying protein folding.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Editorial Material
Chemistry, Physical
Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Annina Z. Lieberherr, Seth T. E. Furniss, Joseph E. Lawrence, David E. Manolopoulos
Summary: This study evaluates the application of the cavity molecular dynamics method for calculating vibrational polariton spectra using liquid water as an example. The authors dispute the suggestion that nuclear quantum effects broaden polariton bands, instead finding anharmonic red shifts in polariton frequencies. They demonstrate that the simulated cavity spectra can be accurately reproduced using a harmonic model based on the cavity-free spectrum and cavity geometry. It is concluded that the transfer matrix method of applied optics, already widely used by experimentalists, provides comparable insight into the effect of vibrational strong coupling on absorption spectra as cavity molecular dynamics.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)