Article
Chemistry, Physical
Sruthy Balakrishnan, Terry D. Humphries, Mark Paskevicius, Craig E. Buckley
Summary: Calcium hydride has shown potential as a hydrogen storage and thermochemical energy storage material, but its high operating temperature has limited its application and research on its hydrogen sorption thermodynamics. This study provides experimental data on the thermodynamic properties and activation energy of CaH2 in both solid and molten states, filling the gap in the thermodynamics of the Ca-H system for the first time in over 60 years.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Patricio Velez, Maria del Carmen Rojas, Juan Velasco, Maria Laura Para, Daniel Barraco, Ezequiel P. M. Leiva, Guillermina L. Luque
Summary: The study found that oxidized graphene surfaces are not effective candidates to prevent polysulfide migration in lithium-sulfur batteries, even with a relatively high binding energy between polysulfides and the surface. Therefore, alternative materials or methods need to be explored to address the issue of polysulfide migration.
APPLIED SURFACE SCIENCE
(2021)
Article
Thermodynamics
Yi-Feng Chen, Sheng Su, Ya-Wei Song, Tao Liu, Zhong-Hui Wang, Tao Shu, Meng-Xia Qing, Yi Wang, Song Hu, Zhong-Xiao Zhang, Jun Xiang
Summary: The study uses density functional theory to investigate the interaction mechanism between NO and char(N) with different functional forms of nitrogen, finding that char(N-5) plays a key role in reducing NO emissions. The electron donation capability of char(N-5) is higher than other forms of char(N), making it an important contributor in reducing NOx emissions.
COMBUSTION AND FLAME
(2022)
Article
Biochemistry & Molecular Biology
Divya Srivastava, Jouni Ahopelto, Antti J. Karttunen
Summary: The phonon properties and thermodynamics of four crystalline cellulose allomorphs have been investigated using dispersion-corrected density functional theory. The results show that the free energy differences between the cellulose allomorphs are small and the specific heat behavior is similar within the studied temperature range.
Article
Chemistry, Physical
Akihiro Mitsuhara, Hiroshi Yukawa, Hajime Kimizuka
Summary: This study characterized the interactions between hydrogen and point defects in PdCu alloys and proposed a double defect mechanism that inhibits hydrogen diffusion. Cu vacancies and double defects were found to act as strong hydrogen-trapping sites, while antisite Cu atoms did not significantly hinder hydrogen diffusion. The effects of hydrogen on the formation of vacancies and defects in PdCu alloys were clarified.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Penghao Liu, Kefeng Wu, Shen Xiahou, Yuhui Yang, Sheng Chen, Renfang Lei, Pei Guo, Wenliang Wang, Guoqiang Li
Summary: This study focuses on the growth of high-quality Ge film on Si substrate by investigating the thermodynamic mechanism and using a two-step growth technique. The resulting Ge film exhibits high quality with a smooth surface, making it a promising candidate material for optoelectronic device fabrication.
Article
Chemistry, Physical
Zhicheng Zheng, Dan Wu, Long Chen, Shuo Chen, Hao Wan, Gen Chen, Ning Zhang, Xiaohe Liu, Renzhi Ma
Summary: Ni-based hydroxides are excellent electrocatalysts for alkaline urea oxidation reaction (UOR), and appropriate Co element doping greatly improves the UOR performance. Only part of NiCo hydroxides are converted to NiCo oxyhydroxides, which drive the subsequent UOR. The UOR on NiCo oxyhydroxides competes with the redox reaction of NiCo hydroxides.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2024)
Article
Chemistry, Multidisciplinary
Francesc Vines, Adria Calzada, Pablo Gamallo
Summary: Different nano-engineered grazynes were studied as membranes for separating methane and carbon dioxide. The study investigated the thermodynamics, kinetics, and dynamics of the process and compared the materials to others in the literature. The results showed that grazynes have low adsorption energy and diffusion energy barriers, making them excellent membranes for biogas upgrading with improved selectivity and larger quantity of separated CO2 per material gram.
JOURNAL OF CO2 UTILIZATION
(2023)
Article
Chemistry, Physical
Xun-Jian Hu, Yi Yang, Chunju Hou, Tong-Xiang Liang
Summary: Perovskite oxides are versatile materials with rich properties, and recent research has shown that freestanding two-dimensional structures down to the monolayer limit can be prepared. The study reveals that 2D perovskite oxides exhibit abnormal band-gap trends, with a gap value lower than the bulk limit, indicating the presence of an unusual quantum size effect. The electronic properties of 2D perovskite oxides evolve with dimension change, with termination-dependent thermodynamic stability and band splitting contributing to the abnormal trends.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Multidisciplinary
Van Hoa Nguyen, Minh Phi Nguyen, Toan Vi Lam, Thi Thu Hanh Tran
Summary: The adsorption of hydrogen on the Pt(100) surface was theoretically investigated using density functional theory (DFT) and Monte Carlo (MC) simulation. The study determined the stability and vibrational properties of the adsorbed hydrogen atom, as well as the interactions between H-H pairs. The results revealed that hydrogen adsorbed on the bridge sites (B sites) had the strongest binding energy, while hydrogen adsorbed on the top sites (T sites) had the highest vertical stretching frequency. The study also found that the interactions between H-H on the Pt(100) surface, within the range of 0.3 < Theta(H) < 0.6, were mainly attributed to hydrogen atoms adsorbed on the B sites.
Article
Engineering, Electrical & Electronic
Arvind Kumar, Manish Kumar, R. P. Singh
Summary: The double perovskite oxide Ba2YbTaO6 (BYT) exhibits half-metallic ferromagnetic properties and shows significant potential for applications in UV-based opto-electronic devices and spintronic devices.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Biochemistry & Molecular Biology
Xiaoji Zhao, Yanlu Li, Xian Zhao
Summary: This study investigates the structure, stability, and electronic structure of hydrogen and oxygen vacancy defects on the (100) and (101) growth surfaces of KDP crystals using density functional theory. The effects of acidic and alkaline environments on surface defects are also discussed. The results show that different vacancy defects have varying properties on different surfaces, and acidic environments are conducive to repairing surface defects.
Article
Engineering, Chemical
R. Coterillo, L. -e. Gallart, E. Fernandez-Escalante, J. Junquera, P. Garcia-Fernandez, I. Ortiz, R. Ibanez, M. -F. San-Roman
Summary: In this study, the extraction behavior of lithium from seawater desalination concentrates by various extractants was investigated using computational simulation. The results showed that beta-diketones and organophosphates could form stable complexes with lithium, and their selectivity towards different metal ions varied.
Article
Energy & Fuels
Guilin Wei, Yanci Zuo, Fen Luo, Wenqing Yuan, Faqin Dong, Yi Liu, Xirui Lu
Summary: This study investigated the mechanical, thermodynamic properties, and minimum thermal conductivity of La2Zr2O7 material with the assistance of density functional theory. The results showed that La2Zr2O7 has considerable mechanical stability and ductility under pressure, with calculated parameters close to other reported results.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Phan Thi Thuy, Ninh The Son
Summary: In this study, density functional theory was used to evaluate the thermodynamics and kinetics of the antioxidative action of amentoflavone. The results showed that 4'-OH is the most active site in free radical quenching in different mediums, and it has lower bond dissociation enthalpy and higher proton affinity in methanol and water. Kinetic studies also revealed that the 4'-OH group plays an important role in the reaction rate of the oxidation processes. Additionally, the 4'-OH and 7-OH groups were found to prevent metal ions from participating in free radical producing processes, exhibiting antioxidative activity.
FREE RADICAL RESEARCH
(2022)
Correction
Chemistry, Physical
Fang Luo, Aaron Roy, Luca Silvioli, David A. Cullen, Andrea Zitolo, Moulay Tahar Sougrati, Ismail Can Oguz, Tzonka Mineva, Detre Teschner, Stephan Wagner, Ju Wen, Fabio Dionigi, Ulrike I. Kramm, Jan Rossmeisl, Frederic Jaouen, Peter Strasser
Article
Chemistry, Physical
Pernille D. Pedersen, Tejs Vegge, Thomas Bligaard, Heine A. Hansen
Summary: Two-dimensional transition metal dichalcogenides show promise as catalysts for CO2 reduction, with potential to produce products beyond CO. The stability and adsorption properties of different materials play a significant role in CO2 reduction. Transition metal ditellurides are identified as a promising class of materials.
Editorial Material
Chemistry, Physical
Jan Rossmeisl
Summary: Using second-harmonic generation approach allows for direct measurement of the potential of zero charge at electrochemical interfaces.
Article
Multidisciplinary Sciences
Siqi Zhao, Oliver Christensen, Zhaozong Sun, Hongqing Liang, Alexander Bagger, Kristian Torbensen, Pegah Nazari, Jeppe Vang Lauritsen, Steen Uttrup Pedersen, Jan Rossmeisl, Kim Daasbjerg
Summary: This study investigates how the activity and selectivity of Cu electrodes for CO2 reduction can be adjusted by using organic films with different porosity and thickness. The films increase the local CO partial pressures and surface coverages. Copper catalysts have the potential to produce multicarbon compounds in the electrochemical carbon dioxide reduction reaction. Instead of conventional alloying with other elements, copper can be modified with organic molecules to control product distribution. The study reveals that the thickness and porosity of the films have a significant impact on carbon dioxide reduction, leading to an enhancement in current density and selectivity towards multicarbon products.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Amanda S. Petersen, Kim D. Jensen, Hao Wan, Alexander Bagger, Ib Chorkendorff, Ifan E. L. Stephens, Jan Rossmeisl, Maria Escudero-Escribano
Summary: In this study, the effects of phosphate anion poisoning on the oxygen reduction reaction (ORR) activity of Pt-based electrodes were investigated using a computational model and rotating disk electrode measurements. By varying the subsurface Cu content of a Cu/Pt(111) alloy, the *OH binding energies on the surface were tuned through ligand effects, resulting in tuning of the ORR activity. The adsorbed phosphate species on the surface were found to directly affect the adsorption of *OH, and the three-fold binding sites of phosphate anions limited the packing of poisoning phosphate, allowing for *OH adsorption even when the surface was poisoned.
Article
Electrochemistry
Benjamin H. H. Sjolin, Peter B. B. Jorgensen, Andrea Fedrigucci, Tejs Vegge, Arghya Bhowmik, Ivano E. E. Castelli
Summary: We developed a multi-target multi-fidelity workflow to search for stable high-performance solid state electrolytes for all-solid state batteries. The workflow utilizes thermodynamic and kinetic properties calculations, including phase and electrochemical stability, semiconducting behavior, and ionic diffusivity. By using a surrogate model to predict the transition state structure, the calculation of kinetic properties is greatly accelerated without significant loss of accuracy.
BATTERIES & SUPERCAPS
(2023)
Editorial Material
Electrochemistry
Benjamin H. H. Sjolin, Peter B. B. Jorgensen, Andrea Fedrigucci, Tejs Vegge, Arghya Bhowmik, Ivano E. E. Castelli
Summary: We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials as solid state electrolytes for all-solid state batteries. The workflow includes calculations of thermodynamic and kinetic properties, and uses a surrogate model to predict the transition state structure during ionic diffusion, significantly reducing calculation cost. This approach identified 14 materials that agree with experimental results as promising solid state electrolytes.
BATTERIES & SUPERCAPS
(2023)
Article
Chemistry, Multidisciplinary
Christian M. Clausen, Olga A. Krysiak, Lars Banko, Jack K. Pedersen, Wolfgang Schuhmann, Alfred Ludwig, Jan Rossmeisl
Summary: Compositionally complex materials, such as high-entropy alloys and oxides, have the potential to be efficient catalyst platforms due to their vast chemical space. However, determining the composition of active catalyst materials requires understanding the descriptor-activity relationship, which is challenging experimentally. In this study, we show that inferred adsorption energy distributions on complex solid solution surfaces can predict the electrocatalytic performance of oxygen reduction reaction in the Ag-Pd-Pt-Ru system with high accuracy.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Zhenyun Lan, Theresa Isabelle Manguerra Kapunan, Tejs Vegge, Ivano E. Castelli
Summary: This study investigates the structural and electronic properties of double wall MoSTe nanotubes and finds that they have a slightly smaller band gap and exhibit metallic-like behavior, making them promising for electrochemical applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Xin Yang, Arghya Bhowmik, Tejs Vegge, Heine Anton Hansen
Summary: The study investigates the reactive process of the oxygen reduction reaction (ORR) at an Au(100)-water interface using uncertainty-aware GNN potentials and enhanced sampling. The trained GNNs show exceptional performance in terms of force prediction accuracy, reproducing structural properties, and low uncertainties. The collective variables employed in this work enable the automatic search of reaction pathways and provide a detailed understanding towards the ORR reaction mechanism on Au(100). The methodology employed in this study can pave the way for modeling complex chemical reactions at electrochemical interfaces with an explicit solvent under ambient conditions.
Article
Chemistry, Physical
Pernille D. Pedersen, Tejs Vegge, Thomas Bligaard, Heine A. Hansen
Summary: Electrocatalytic CO2 reduction is a promising solution for closing the anthropogenic carbon cycle. Two-dimensional transition metal dichalcogenides (TMDCs) have been shown to effectively reduce CO2 and have potential beyond CO production. In this computational study, the stability of edge configurations, adsorption properties, and aqueous stability of various TMDC materials were investigated. The results indicate that transition metal ditellurides are a promising class of materials for reducing CO2 while limiting HER.
Article
Chemistry, Multidisciplinary
Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge, Heine Anton Hansen
Summary: Electrochemical experiments and theoretical calculations have shown that Pd-based metal hydrides can perform well for CO2 reduction reaction (CO2RR). However, it is challenging to screen out stable and active PdxM1-xHy catalysts due to the vast compositional and structural space. In this study, an active learning cluster expansion (ALCE) surrogate model equipped with Monte Carlo simulated annealing (MCSA) was used to identify promising PdxTi1-xHy and PdxNb1-xHy catalysts with high stability and superior activity.
Article
Chemistry, Multidisciplinary
Laura Hannemose Rieger, Eibar Flores, Kristian Frellesen Nielsen, Poul Norby, Elixabete Ayerbe, Ole Winther, Tejs Vegge, Arghya Bhowmik
Summary: Enhancing cell lifetime is crucial in battery design and development, and early prediction of cell aging can accelerate the discovery and production of better battery chemistries. This study introduces an early prediction model with reliable uncertainty estimates, which utilizes a small number of initial cycles to predict the entire battery degradation trajectory.
Article
Chemistry, Multidisciplinary
Luis A. Cipriano, Henrik H. Kristoffersen, Renan L. Munhos, Rebecca Pittkowski, Matthias Arenz, Jan Rossmeisl
Summary: The dissolution of nanoparticles under corrosive environments is a major issue in electrochemical processes. A model and experiments have shown that the use of an anti-corrosive element can partially stop the dissolution process of binary nanoparticles, with nanoparticle size and chemical composition playing a key role in the dissolution process.
Article
Chemistry, Physical
Jonas Busk, Mikkel N. Schmidt, Ole Winther, Tejs Vegge, Peter Bjorn Jorgensen
Summary: This research presents a complete framework for training and recalibrating graph neural network ensemble models to accurately predict energy and forces with calibrated uncertainty estimates. The method is demonstrated and evaluated on challenging datasets, achieving good prediction accuracy and uncertainty calibration.
PHYSICAL CHEMISTRY 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)
