Article
Chemistry, Physical
Lili Liu, Qiang Wang, Yan Liu, Liguo Gao, Bo Hou, Litao Jia, Debao Li
Summary: The study reveals that CO adsorption and dissociation on Ru-doped Co(100) surfaces are highly site-dependent and have a significant impact on CO activation. As coverage increases, the amount of saturated adsorbed CO increases while the amount of dissociated CO decreases.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Danjo De Chavez, Jun-ya Hasegawa
Summary: To understand the influence of incongruent strain on heterogeneous catalysis, the effect of isotropic and anisotropic strains in the catalytic activity of terrace Ru(0001) and stepped Ru(1015) surfaces have been studied. Adsorption-strain relations were investigated using the d-band model and the novel eigenstress model, and it was found that strain can alter the adsorption energies and activation energies, offering a potential route to break the Bronsted-Evans-Polyani relation in catalysis.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Minhua Zhang, Suocheng Chi, Heyuan Huang, Yingzhe Yu
Summary: Research shows that the addition of manganese can promote the dissociation of CO and the removal of oxygen, significantly improving dissociation efficiency.
APPLIED SURFACE SCIENCE
(2021)
Article
Energy & Fuels
Dalia Liuzzi, Francisco J. Perez-Alonso, Sergio Rojas
Summary: Ru-Co/Al2O3 and Ru-Fe/Al2O3 catalysts prepared by reduction-deposition method exhibit high activity in Fischer-Tropsch Synthesis, showing different conversion rates and product selectivity. The interaction between Ru and Co in Ru-Co/Al2O3 enhances the activity, while Ru-Fe/Al2O3 displays superior initial performance but declines over time, with less enriched products compared to Ru/Al2O3.
Article
Chemistry, Physical
Suocheng Chi, Heyuan Huang, Yingzhe Yu, Minhua Zhang
Summary: The effect mechanism of MnO on Co catalysts in CHx hydrogenation and C1-C1 coupling processes was investigated using density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. MnO enhances the hydrogenation reactions barriers of CHx on Co(0001), increases CH* coverage, promotes C chain propagation, and reduces methane formation. MnO also lowers the energy barriers for C1-C1 coupling reactions and improves the olefin/paraffin (O/P) ratio of C2 species.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Yan Liu, Congbiao Chen, Bo Hou, Litao Jia, Jungang Wang, Zhongyi Ma, Qiang Wang, Debao Li
Summary: This study reveals the transformation mechanism from fcc-Co to hcp-Co through the investigation of the effects of CO and C in different environments. The results indicate that the transformation from fcc-Co to hcp-Co can only be achieved in the presence of C without CO. CO directly participates in the transformation during the H2-CO-H2'' processing, and the concentration of CO and carbonization temperature jointly affect this process.
MOLECULAR CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Ionut-Tudor Moraru, Luis M. Martinez-Prieto, Yannick Coppel, Bruno Chaudret, Lucy Cusinato, Iker del Rosal, Romuald Poteau
Summary: The study demonstrates the formation of stable carbides during CO bond dissociation on small ruthenium nanoparticles through DFT calculations and solid state C-13 NMR techniques. The mechanistic investigations reveal that carbide formation via hydrogen-assisted hydroxymethylidyne pathways is exothermic and occurs at reasonable kinetic cost on standard sites of the RuNPs. The possible formation of mu(6) ruthenium carbides in the tip-B-5 site, as well as the rearrangement of surface metal atoms resulting in a pseudo-octahedral metal center on the NP surface, are novel outcomes of the DFT study.
Article
Chemistry, Physical
Renjie Liu, John N. El Berch, Stephen House, Samuel W. Meil, Giannis Mpourmpakis, Marc D. Porosoff
Summary: In this work, a Ru-Co single atom alloy (SAA) catalyst has been demonstrated to produce C5+ hydrocarbons at a rate of 11.7 mu mol/s/g-cobalt (hexane basis) in a 50/50 CO/CO2 stream. The reaction operates at a relatively low temperature (200 degrees C) and high gas hourly space velocity (GHSV: 84,000 mL/g/h) that is compatible with the upstream reverse water-gas shift reaction.
Article
Chemistry, Physical
Renjie Liu, John N. El Berch, Stephen House, Samuel W. Meil, Giannis Mpourmpakis, Marc D. Porosoff
Summary: In this work, we demonstrate that a Ru-Co single atom alloy (SAA) catalyst can efficiently produce C5+ hydrocarbons at a relatively low temperature and high gas hourly space velocity using a CO/CO2 mixture. We also investigate the role of Ru dopants in the reduction of Co species and find that they enhance the catalytic activity for CO hydrogenation.
Article
Chemistry, Physical
Jeremie Zaffran, Bo Yang
Summary: The study aims to reveal the dominant reaction pathways of three products (methane, ethylene, and methanol) on different facets of Co2C in FTS, finding that methane and ethylene share the same determining states in competition. The results suggest the surface is fully covered with CO at the steady state, emphasizing the importance of including adsorbate-adsorbate interactions in future studies.
Article
Energy & Fuels
Shupeng Guo, Zhongyi Ma, Jungang Wang, Bo Hou, Litao Jia, Baojun Wang, Debao Li
Summary: The synergistic promotion effect of Ru and Ba in Co/Al2O3 catalyst achieved higher CO conversion and lower CH4 selectivity, compared to unmodified or single additive modified catalyst. The influences of other alkali earth metal additives were also similar to that of Ba in promoting FTS reaction on Co-Ru catalysts.
Article
Chemistry, Physical
Brian M. Everhart, Rahul Rao, Pavel Nikolaev, Tsung-Wei Liu, Diego A. Gomez-Gualdron, Benji Maruyama, Placidus B. Amama
Summary: The role of Ru promotion of Co catalysts in the growth of small-diameter SWCNTs is studied using the Autonomous Research System (ARES) and Raman spectroscopy. The results show that Ru-promoted Co catalysts significantly increase the selectivity of small-diameter SWCNTs at lower temperatures and stabilize the catalyst nanoparticles at higher temperatures. The study also reveals that the selectivity of small-diameter SWCNTs depends on both catalyst properties and feedstock type.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Michael E. Floto, Ryan A. Ciufo, Sungmin Han, C. Buddie Mullins
Summary: Experimental evidence shows that adsorbed hydrogen has different effects on CO dissociation for cobalt nanoparticles supported on SiO2 versus cobalt film supported on SiO2. The preference for CO dissociation to follow hydrogen-assisted dissociation mechanism on FCC cobalt and step-edges, while direct dissociation mechanism is preferred on HCP cobalt, can be explained by the nature of cobalt deposited by physical vapor deposition. These results are consistent with previous theoretical findings.
Article
Nanoscience & Nanotechnology
Yao Chen, Xin Li, Jingwei Zhang, Liya Dai, Ning Zhao, Chengchao Liu, Shuai Lyu, Zhenhua Li
Summary: In this study, Co@C-X catalysts were prepared by pyrolyzing the ZIF-67 precursor at different temperatures. It was found that the graphite carbon layer restricted the activity of active Co sites, but introducing TEOS and exposing more active sites after removing the graphite carbon layer significantly improved the FTS performance.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Maria Batuecas, Richard Y. Kong, Andrew J. P. White, Mark R. Crimmin
Summary: Selective reactions that combine H-2, CO, and organic electrophiles to form hydrogenated C-3 and C-4 carbon chains have been reported. These reactions involve CO homologation mediated by [W(CO)(6)] and an aluminum(I) reductant, followed by functionalization and hydrogenation of the chain ends. Kinetics and DFT calculations provide insight into the hydrogenation of a metal-locarbene intermediate, revealing the controlled production of well-defined products with desired chain length and functionality.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Wenjie Yan, Xin Xu
Summary: Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for elucidating molecular structures, and accurate calculations of NMR spectra are crucial for eliminating experimental assignment ambiguities. This study presents a method for theoretical evaluation of NMR shielding constants and demonstrates its remarkable accuracy through benchmark calculations. The results show that the method provides accurate predictions of shielding constants and chemical shifts.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Bozhu Chen, Xin Xu
Summary: In this study, polymorph discrimination for three different molecular crystals was investigated using energy decomposition analysis. The XO-PBC(XYG3:PBE) method was found to accurately predict stability orderings and energy ranges, highlighting its potential application in polymorph control.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Zhenyu Zhu, Xin Xu
Summary: Static polarizability is crucial for describing optical phenomena and intermolecular interactions, as well as evaluating the accuracy of electronic structure methods. However, the current lack of polarizability data sets including diverse species and high-quality reference data is a challenge. In this study, we calibrated the reference data of two existing data sets (HR46 and T145) for molecules up to 15 atoms. By applying focal-point analysis, we achieved accurate isotropic and anisotropic polarizability calculations and obtained reference data close to CCSD(T)/aug-cc-pCV[Q5]Z quality. These reference data are valuable for future assessment and benchmark studies of electronic structure methods, particularly density functional approximations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Yuqi Yang, Tonghao Shen, Xin Xu
Summary: First-principles-based micro-kinetic modeling is an important tool for designing heterogeneous catalysts. The combination of density functional theory (DFT) calculations and mean-field micro-kinetic modeling (MF-MKM) provides theoretical understandings and predictions, but sometimes yields undesired results. Understanding the success and failure of this approach is crucial for improving its accuracy.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Multidisciplinary Sciences
Zheng Chen, Zhangyun Liu, Xin Xu
Summary: This study investigates the dynamic evolution of metal-support coordination in single atom catalysts and reveals that it can change the electronic structure of the active center, thereby enhancing or weakening the metal-adsorbate bonding. This effect has potential implications for increasing catalyst activity.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Yingrui Zhang, Ziwei Ye, Chunchun Li, Qinglu Chen, Wafaa Aljuhani, Yiming Huang, Xin Xu, Chunfei Wu, Steven E. J. Bell, Yikai Xu
Summary: This article introduces a method for the preparation of Pickering emulsions without the use of chemical modifiers. By using a combination of stabilizer particles and unmodified functional particles, Pickering emulsions can be constructed. This method not only unlocks the potential of Pickering emulsions, but also allows for a wide range of applications including plasmonic sensing and interfacial catalysis.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Medicinal
Jiaqi Liu, Jian Wan, Yanliang Ren, Xubo Shao, Xin Xu, Li Rao
Summary: This paper proposes a new method for predicting protein-ligand binding affinity called DOX_BDW, which takes into account the solvation effects and is particularly suitable for covalent binding situations and high-throughput screening scenarios in drug design. The performance of DOX_BDW is superior to current empirical scoring functions, with affordable computational cost and remarkable accuracy.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Review
Chemistry, Physical
Sai Duan, Xin Xu
Summary: Scanning tunneling microscope (STM) is an atomic-scale characterization tool that requires close cooperation between high-resolution measurements and accurate simulations. Recent progress in considering the effects of both tip and substrate in STM simulations provides an accurate analysis of measured high-resolution STM results and rational designs experimental protocols for complex chemical systems. This Perspective aims to stimulate broad interest in advanced STM simulations and highlight the way forward for STM investigations involving complex geometrical and electronic structures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Fengyu Li, Yuwei Zhang, Fei Xia, Xin Xu
Summary: The global spread of COVID-19 has had a severe impact on human health, resulting in numerous deaths. Using molecular dynamics (MD) simulations, researchers have developed an ultra-coarse-grained (UCG) model of the SARS-CoV-2 virion and a hybrid all-atom and UCG (AA/UCG) virion model to investigate the pathogenic mechanisms and protein interactions. The simulation results highlight the importance of developing multiscale models to study the functions of proteins in biomolecular complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Yuan Fang, Ren Hu, Jin-Yu Ye, Hang Qu, Zhi-You Zhou, Sai Duan, Zhong-Qun Tian, Xin Xu
Summary: The detailed structure of the water layer in the inner Helmholtz plane of a solid/aqueous solution interface is critical for understanding the electrochemical and catalytic performances of electrode materials. In this study, the interfacial water structure was investigated with the specific adsorption of p-nitrobenzoic acid on Au(111) surface. It was found that the protruding infrared band observed in the electrochemical infrared spectra is attributed to the surface-enhanced stretching mode of water molecules hydrogen-bonded to the adsorbed p-nitrobenzoate ions. The structure of the water layer is determined by both hydrogen-bonding interactions and coverages of specifically adsorbed p-nitrobenzoate.
Article
Chemistry, Physical
Zheng Chen, Zhangyun Liu, Xin Xu
Summary: The traditional trial-and-error approach is insufficient for catalyst development in energy and environmental challenges. Rational catalyst design, particularly using first-principles, has become important. Microkinetic modeling is necessary to correlate microscopic properties with macroscopic performance of catalysts, but current methods need improvement for accuracy and efficiency. The XPK method has been developed to accurately simulate complex heterogeneous catalytic processes. The formulation of free energy landscape (FEL) helps understand the impact of local surface coverages on macroscopic measures.
Article
Chemistry, Physical
Xue Yang, Zhangyun Liu, Boxu Gao, Zheng Chen, Kexin Yan, Sinong Wang, Yujian Xia, Yahong Zhang, Lei Wang, Xin Xu, Yi Tang
Summary: In this study, it was found that Co2+(Ba2+)-exchanged faujasite zeolites can efficiently catalyze the epoxidation of styrene with molecular oxygen. Through detailed experimental characterizations and calculations, the research team revealed the binuclear nature of the active sites, which is of great significance for optimizing oxidation catalysts.
Article
Chemistry, Multidisciplinary
Sai Duan, Guangjun Tian, Xin Xu
Summary: This study establishes a new theoretical framework for precise simulation of STM images, utilizing the boundary condition of the cluster model and Bardeen's approximation. Numerical results demonstrate that the framework can quantitatively simulate molecular images under different tip states and mapping modes, providing a new avenue for investigating the ground state electronic structures of neutral or charged molecules.
Article
Chemistry, Multidisciplinary
Yuqi Yang, Tonghao Shen, Xin Xu
Summary: Pt alloys play an important role in the low-temperature water-gas-shift (LT-WGS) reaction. Previous research focused on the CO binding affinity of Pt alloys, but experimental results were unsatisfactory. In this study, kinetic Monte Carlo (KMC) simulations were used to investigate the electronic and synergetic effects of Pt alloy catalysts. The simulations revealed that the OH binding affinity on the catalyst surfaces is crucial in reducing the barrier of water dissociation, contrary to the emphasis on CO binding affinity in conventional mean-field kinetic models. The Pt-Ru synergetic effect significantly increases the activity of Pt metal, leading to Ru1-3@Pt alloys with a turnover frequency five orders of magnitude higher than Pt metal.
Article
Chemistry, Physical
Juan Zeng, Jian Chen, Fei Xia, Qiang Cui, Xianming Deng, Xin Xu
Summary: This study analyzes the conformational landscape of KRas during the GTP hydrolysis cycle and reveals the existence of multiple stable substates in different chemical states. These substates may interact with different binding partners and provide insights for inhibition strategies targeting KRas.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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)
