Article
Chemistry, Physical
Maryam S. Motallebipour, Javad Karimi-Sabet
Summary: Selective separation of helium isotopes using nanoporous membranes GP and IGP has been theoretically investigated. The study suggests that under kinetic competition conditions, both membranes show similar selectivities, but IGP is more efficient under steady-state conditions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Kimia Boezar, Adel Reisi-Vanani, Monireh Dehkhodaei
Summary: Hydrogen gas adsorption behaviors of graphenylene (GPY) and GPY decorated with transition metals (TM) Sc, Fe, and Ti were investigated using spin-polarized DFT calculations. The most stable configuration for TM-decoration was found to be the 6-membered ring (H2 site), with corresponding adsorption energies of -3.95 eV for Sc, -2.66 eV for Fe, and -3.65 eV for Ti. The band gap of GPY structure increased significantly with the entrance of Sc, Fe, and Ti atoms in H2 site, making it a promising option for hydrogen storage applications in the future.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Engineering, Environmental
Huizhong Xu, Lei Sun, Wei Li, Mengyou Gao, Qiannan Zhou, Ping Li, Shikuan Yang, Jianjian Lin
Summary: This paper proposes a simple method for constructing hierarchical transition metal sulfides as anode materials for LIBs. The hierarchical g-C3N4@WS2 composite provides abundant reaction active sites for lithium storage and sufficient interspace to buffer the volume variation of WS2 nanoparticles. Moreover, the ultrathin g-C3N4 nanosheets restrain the agglomeration of WS2 nanoparticles and facilitate charge transport and ion diffusion. The optimized g-C3N4@WS2 electrode delivers a large discharge capacity and superior cycling stability.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Konstantin Schutjajew, Paolo Giusto, Eneli Haerk, Martin Oschatz
Summary: The sodium-ion battery shows promise as a successor to the lithium-ion battery, but its energy density is limited by the anode. Understanding the relationship between material properties and sodium storage lags behind materials development. There is debate over the role of closed pores in carbons in sodium storage.
Article
Electrochemistry
Yuxiang Pan, Xiaozhen Chen, Shiqi Yin, Feng Zhou, Jinle Hou, Lei Lu, Shan Ji, Vladimir Linkov, Peng Wang
Summary: In this study, a novel honeycomb-like nitrogen-doped porous carbon/graphitized carbon nitride (HPCG) heterojunction nanocatalyst is prepared using truncated rhombic dodecahedral zeolitic imidazolate framework-8 (TRD-ZIF-8) nanoparticles as a synthesis template. The HPCG catalyst exhibits a unique hierarchical porous structure and abundant active catalytic sites, which can effectively immobilize polysulfides, accelerate long-chain polysulfide conversion, and promote Li2S nucleation, thereby inhibiting the shuttle effect. The HPCG cells show good rate performance and excellent high-rate cycling stability, making it a promising material for lithium-sulfur batteries.
ELECTROCHIMICA ACTA
(2022)
Article
Energy & Fuels
Samantha N. Lauro, James N. Burrow, Jason A. Weeks, C. Buddie Mullins
Summary: Hard carbons are promising and tunable anode materials for sodium-ion batteries. This study evaluated nitrogen and phosphorus codoped carbons derived from phytic acid cross-linked polyaniline precursors as anodes for sodium-ion batteries. The addition of calcium or zinc salts during the synthesis process resulted in nanoporous hard carbons with varied physicochemical properties. The best-performing carbons exhibited excellent rate performance and stability, which were strongly correlated to the lateral nanocrystalline domain sizes.
Article
Biochemical Research Methods
Alicia Guardado, Ibarra-Rodriguez Marisol, Rodrigo Mayen-Mondragon, Mario Sanchez
Summary: This study explores the adsorption of hydrogen molecules by lithium clusters coordinated with a graphitic carbon nitride cavity. It was found that up to 10 hydrogen molecules can be coordinated by lithium atoms, with bond energies ranging from -0.10 to -0.19 eV. The [gC3N4Li5]+ and [gC3N4Li6] systems showed the highest stabilization energies for hydrogen adsorption, and H2 adsorption remained spontaneous even at 400 K according to the calculated Gibbs free energies.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Physical
Nicolas F. Martins, Guilherme S. L. Fabris, Ary S. Maia, Anderson R. Albuquerque, Julio R. Sambrano
Summary: Through density functional simulations, it is found that IGP-SiC is a promising semiconductor material with high specific capacity and atomic proportion as an anode for sodium-based batteries.
Article
Chemistry, Physical
Peng Gao, Ji-wen Li, Jie Zhang, Guangzhao Wang
Summary: The study demonstrates that a monolayer material based on carbon nitride decorated with magnesium has high hydrogen storage performance, efficiently adsorbing hydrogen molecules with a capacity close to 8 wt%, which exceeds the target value. This material may become a promising carbon-based energy storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Daniele Versaci, Melina Cozzarin, Julia Amici, Carlotta Francia, Ezequiel P. M. Leiva, Arnaldo Visintin, Silvia Bodoardo
Summary: The study confirms the importance of carbon nitride material as a polysulfides trapping agent in lithium-sulfur batteries, optimizing the synthesis conditions can significantly enhance the performance of the sulfur cathode and the lifespan of the battery.
APPLIED MATERIALS TODAY
(2021)
Article
Chemistry, Multidisciplinary
Shaolei Zhao, Long Liang, Baozhong Liu, Limin Wang, Fei Liang
Summary: The introduction of lithium nitride as a catalyst in aluminum hydride significantly reduces the dehydrogenation temperature and provides stable hydrogen capacity. Adjusting the mass fraction of lithium nitride enables the release of hydrogen at different temperatures.
Article
Chemistry, Physical
Menglong Zhang, Weizhe Wang, Fangliang Gao, Dongxiang Luo
Summary: The study presents an alternative option for the optimization of selective and efficient oxidation of benzylic alcohols through photocatalysis by controlling the weight ratio between FAPbBr(3) and g-C3N4. The presence of g-C3N4 dramatically enhances the long-term stability of the hybrids compared to metal oxides hybrids, revealing novel photocatalytic and stability behaviors in FAPbBr(3) and g-C3N4 hybrid materials.
Article
Energy & Fuels
Yanan Huang, Xiao Yang, Minji Wang, Chuanbao Tu
Summary: In this work, a simple pyrolysis-selenization method is used to fabricate N-doped Co0.85Se@carbon nanotubes on carbon nanosheet. The composites show excellent rate and cycling performance in lithium storage. The construction of interface interaction provides an alternative selection of anode materials for superior lithium storage performance.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Energy & Fuels
Chaoqi Zhang, Ruifeng Du, Sara Marti-Sanchez, Ke Xiao, Dawei Yang, Chaoyue Zhang, Canhuang Li, Guifang Zeng, Xingqi Chang, Ren He, Jordi Arbiol, Junshan Li, Jordi Jacas Biendicho, Andreu Cabot
Summary: A metal-free carbon nitride material with a tubular morphology and high surface area (CN-nt) is used as a sulfur host in lithium-sulfur batteries (LSBs). The CN-nt effectively disperses active sulfur material and anchors soluble polysulfide species, promoting fast and sustainable Li-S redox reactions. Experimental results show high sulfur utilization, rate capability, and capacity retention for the S@CN-nt electrodes, making this strategy a promising approach for developing cost-effective and metal-free sulfur-based batteries.
Article
Chemistry, Physical
Gwangyoung Lee, Iuegyun Hong, Jeonghwan Ahn, Hyeondeok Shin, Anouar Benali, Yongkyung Kwon
Summary: Fixed-node diffusion Monte Carlo calculations were used to investigate the properties of graphenylene (GPNL) and its hydrogen separation performance. The results showed that GPNL has high energetic stability and hydrogen selectivity, making it a promising membrane material for high-performance hydrogen separation from gas mixtures.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
David Adekoya, Shanqing Zhang, Marlies Hankel
Summary: Graphitic carbon nitride (C3N4) has large pores that can store alkali-metal atoms, but the high adsorption energy of Li atoms at the pore sites results in low efficiency. Doping Si atoms into C3N4 significantly reduces the adsorption energy of Li, leading to improved lithium storage capacity.
Article
Chemistry, Physical
Lingbing Ran, Ardeshir Baktash, Ming Li, Yu Yin, Baris Demir, Tongen Lin, Meng Li, Masud Rana, Ian Gentle, Lianzhou Wang, Debra J. Searles, Ruth Knibbe
Summary: This study successfully improved the conductivity of NASICON by co-doping Sc and Ge, showing promising potential for the application of solid-state sodium ion batteries.
ENERGY STORAGE MATERIALS
(2021)
Article
Engineering, Electrical & Electronic
Wenya Wei, Siwei Yang, Gang Wang, Teng Zhang, Wei Pan, Zenghua Cai, Yucheng Yang, Li Zheng, Peng He, Lei Wang, Ardeshir Baktash, Quanzhen Zhang, Liwei Liu, Yeliang Wang, Guqiao Ding, Zhenhui Kang, Boris I. Yakobson, Debra J. Searles, Qinghong Yuan
Summary: Carbon materials like graphene have potential applications in electronic device development due to their properties, but technical challenges remain. This study shows that the bandgaps of bilayers of two-dimensional C3N can be engineered by controlling the stacking order or applying an electric field, leading to improved performance.
NATURE ELECTRONICS
(2021)
Article
Chemistry, Multidisciplinary
Yanjun Liu, Yuexin Cao, Xiacong Zhang, Yaodong Lin, Wen Li, Baris Demir, Debra J. Searles, Andrew K. Whittaker, Afang Zhang
Summary: The study reports solvation-modulated supramolecular chiral assembly in aqueous solutions, forming nanosized spherical aggregates with enhanced supramolecular chirality and thermoresponsive behavior, controlled by solvation.
Article
Chemistry, Physical
Shaikat Debnath, Marcos Horscheck-Diaz, Debra J. Searles, Marlies Hankel
Summary: Density functional theory calculations were used to determine the suitability of carbon nitrides as potential cathode materials for aluminium ion batteries, revealing that carbon nitrides with graphitic nitrogen and graphene-like honeycomb structures are more suitable for AIBs. A small percentage of graphitic nitrogen doping significantly improves the storage capacity of AIB with fast charging, lower anion agglomeration rate and low chlorine emission.
Article
Chemistry, Multidisciplinary
Xiyue Peng, Yuan Xie, Ardeshir Baktash, Jiayong Tang, Tongen Lin, Xia Huang, Yuxiang Hu, Zhongfan Jia, Debra J. Searles, Yusuke Yamauchi, Lianzhou Wang, Bin Luo
Summary: The development of cost-effective and long-life rechargeable aluminium ion batteries with a new cathode material has promising prospects for sustainable energy storage applications. By using a low-cost AlCl3/urea electrolyte, a heteroatom pi-conjugated polymer featuring synergistic C=O and C=N active centres is reported to show high discharge capacity and long cycle life, outperforming most Al-organic batteries reported to date.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Shern R. Tee, Debra J. Searles
Summary: Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, often use the constant potential method (CPM) to model conductive electrodes. However, the inclusion of CPM can be computationally expensive. This study demonstrates the computational savings available in CPM MD simulations of ionic liquid supercapacitors by using fully periodic boundary conditions instead of the traditional non-periodic slab geometry. Furthermore, it shows that fully periodic CPM MD simulations produce comparable results to traditional simulations with a nearly double speedup in computational time using the doubled cell approach or a finite field approach.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Michelle A. Hunter, Bads Demir, Charlotte F. Petersen, Debra J. Searles
Summary: This study obtains widely applicable, modified Green-Kubo expressions for calculating the local diffusion coefficient using linear response theory. Molecular simulations confirm the validity of these expressions and indicate their applicability to nanoscale and inhomogeneous systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Xiaoen Wang, Cheng Zhang, Michal Sawczyk, Qinghong Yuan, Fangfang Chen, Tiago C. Mendes, Patrick C. Howlett, Changkui Fu, Petr Kral, Craig J. Hawker, Andrew Whittaker, Maria Forsyth, Ju Sun, Yiqing Wang, Xiao Tan, Debra J. Searles
Summary: This study developed solvent-free solid polymer electrolytes for safe and stable all-solid-state sodium metal batteries, demonstrating excellent cycling performance and charge/discharge stability. Sodium metal batteries show promising application prospects in energy storage systems.
Article
Chemistry, Multidisciplinary
Qiaoyun Wang, Ye Yu, Yixin Chang, Xin Xu, Min Wu, Gayathri R. Ediriweera, Hui Peng, Xu Zhen, Xiqun Jiang, Debra J. Searles, Changkui Fu, Andrew K. Whittaker
Summary: This study developed a tumor microenvironment-responsive hybrid theranostic agent by grafting water-soluble, low-fouling fluoropolymers to pH-responsive zeolitic imidazolate framework-8 (ZIF-8) nanoparticles. The nanoparticles showed sensitive in vivo visualization by 19F MRI, prolonged circulation time in the bloodstream, and improved delivery efficiency to tumor tissue. The particles also responded to the acidic tumor microenvironment, leading to degradation and release of zinc ions and encapsulated anticancer drugs.
Article
Chemistry, Physical
Shern R. Tee, Debra J. Searles
Summary: Constant potential method molecular dynamics simulation (CPM MD) accurately models atomistic electrode charges at the nanoscale. A theoretical extension of this approach is presented, where the total charge of each conductive electrode is controlled instead of their potential difference. The resulting thermodynamic ensemble is distinct but conjugate to the fixed potential difference ensemble. The success of recent studies using fixed total charges on electrodes is underpinned by this theoretical correspondence, with potential applications for speeding up equilibration and future simulations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Saiyu Bu, Yao Chen, Debra J. Searles, Qinghong Yuan
Summary: Crystal domain alignment is crucial for the synthesis of large, single-crystal, two-dimensional materials. However, achieving the alignment has remained unclear. In this study, a physical model and first principles calculations were used to explain the lack of alignment in graphene domains grown on the Cu(111) surface. It was found that small hexagonal graphene domains are always misaligned on the substrate due to preferred binding sites. Only when the domains reach a certain size, near-perfect alignment can be achieved. The results highlight the importance of low nucleation density for epitaxial alignment of graphene domains on Cu(111) surfaces.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Chemistry, Physical
Charlotte F. Petersen, Debra J. Searles
Summary: This paper presents a straightforward approach for deriving the equilibrium distribution function from microscopic dynamics and discusses whether the system can reach an equilibrium distribution under different circumstances.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Yanjun Liu, Yaodong Lin, Yuexin Cao, Aomiao Zhi, Jiabei Chen, Wen Li, Baris Demir, Debra J. Searles, Andrew K. Whittaker, Afang Zhang
Summary: This study demonstrates the transformation of supramolecular chiral assemblies into covalent polymers for the fabrication of versatile covalent chiral materials. The thermoresponsive properties of the supramolecular dendronized PCDA and the corresponding covalent dendronized PDAs are unprecedented, with their chiralities reversibly tuned by thermally-induced dehydration and aggregations, visually detectable through color changes.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
R. M. N. M. Rathnayake, Timothy T. Duignan, Debra J. Searles, X. S. Zhao
Summary: By using density functional theory calculation method, the effect of interlayer distance on sodium ion storage in pure EG was investigated. The results showed that within the range of 4.4 angstrom to 6.0 angstrom, EG can store a significant amount of sodium ions through an intercalation mechanism, forming a stable sodium-graphite intercalation compound.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
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)
