Article
Chemistry, Physical
Marc Serra-Peralta, Christian Dominguez-Dalmases, Albert Rimola
Summary: This study investigates the formation of interstellar water on olivinic silicate surfaces using DFT simulations. The stability of surface models, adsorption of H-2, and energy profiles of the reaction are analyzed. The results suggest that the quintuplet electronic state is the most stable, while the adsorption of H-2 does not show a clear trend. Reactions on periodic surfaces are kinetically feasible due to tunneling, while reactions on nanocluster models require energy released during the adsorption of the O atom.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
I-Ya Chang, Shutaro Yamaoka, Kim Hyeon-Deuk
Summary: The condensation of H-2 and D-2 molecules in a carbon nano tube (CNT) and their flow through nano pores offer a key test to study mass molecular transport and separation of purely isotopic molecules. The enhanced nuclear quantum effects (NQEs) of the different mass molecules influence their behavior in the nanoscale CNT. The insights gained from this study can help in the design of nanoporous materials for adsorptive separation of condensed-phase mixtures under a nonequilibrium flow.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Frederic Merkt, Katharina Hoeveler, Johannes Deiglmayr
Summary: This study presents measurements of product-channel branching ratios for three reactions at near-zero collision energies. The experimental data are compared with predictions from three simple models, revealing that the branching ratios do not agree with the predictions of the combinatorial and transfer process models, but exhibit correlations with the product state densities.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Engineering, Chemical
Hussein Rasool Abid, Alireza Keshavarz, Johannes Lercher, Stefan Iglauer
Summary: This research develops an advanced material that has high efficiency in hydrogen storage and separation from CO2 streams. The material can store a large amount of hydrogen and achieve efficient H2-CO2 separation in industrial production. This study provides cost-effective and technically efficient materials for the industrial-scale implementation of a hydrogen economy.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Inorganic & Nuclear
Liqiong Li, Chunqing Ji, Wenjing Wang, Fan Wu, Yan-Xi Tan, Daqiang Yuan
Summary: This study investigated the effects of pore size on D-2/H-2 separation using four stable MOF-74 analogues. The results showed that mesoporous MOFs with abundant OMSs may be ideal candidates for D-2/H-2 separation.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Nicholas Golio, Irem Sen, Zhitao Guo, Rucha Railkar, Andrew J. Gellman
Summary: In this study, the kinetic parameters for the H-2-D-2 exchange reaction on a thin film Pd catalyst were estimated, and the influence of surface and subsurface hydrogen on the reaction was assessed. The results provide evidence for a non-Langmuir-Hinshelwood mechanism for the reaction and highlight the complexities and uncertainties in kinetic parameter estimation.
Article
Chemistry, Physical
Samuel L. Leung, Sai Chen, Enrique Iglesia
Summary: This study examines the identity and kinetic relevance of elementary steps and bound species in H2O-D-2 and H-2-D-2-H2O isotopic exchange on dispersed Pt nanoparticles. The results show that chemisorbed water affects the exchange rates, and the rates and equilibrium constants are similar under anhydrous conditions and in the presence of chemisorbed water. Additional exchange channels involving D-2 and molecularly adsorbed H2O are also observed. Furthermore, the presence of a liquid water phase on the catalyst surface does not significantly affect the exchange rates.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Environmental Sciences
Song Tong, Xiao Zhang, Ping Yang
Summary: In this study, g-C3N4 nanosheets with abundant crystalline/amorphous interfaces were obtained by a rapid post-treatment at high temperature. This optimized the carrier mobility dynamics, enhanced the separation and transfer of charge carriers, and improved the photocatalytic properties of H2O2 and H2.
ENVIRONMENTAL RESEARCH
(2023)
Article
Chemistry, Physical
Yasutomo Goto, Ken-ichi Yamanaka, Masataka Ohashi, Yoshifumi Maegawa, Shinji Inagaki
Summary: The study presented an efficient photocatalytic system for H-2 production using MeAcd-PMO material loaded with Pt nanoparticles under visible light irradiation. The material exhibited a unique energy transfer mechanism, which could be useful in constructing efficient photocatalytic systems mimicking natural photosynthesis.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Engineering, Chemical
Yu Li, Yizhen Situ, Kexin Guan, Yafang Guan, Xiaoshan Huang, Chengzhi Cai, Shuhua Li, Zili Liu, Hong Liang, Yufang Wu, Qingyuan Yang, Zhiwei Qiao
Summary: This study utilized machine learning-assisted high-throughput computational screening to identify high-performance metal-organic frameworks (MOFs) for dynamic D-2/H-2 separation. Data analysis revealed two adsorption behaviors in the optimal MOFs, independent adsorption and competitive adsorption, with independent adsorption favoring the preferential adsorption of D-2. The study introduced and defined overlap degree (OD) and independence degree (ID), and developed a software for rapid assessment of OD/ID. Batch simulation of breakthrough curves further confirmed the contribution of independent occupancy to good dynamic separation capabilities. The findings provide a novel approach for designing MOFs with independent adsorption behavior to improve the dynamic separation performance of hydrogen isotopes.
Article
Chemistry, Applied
Meng Rong, Liangrong Yang, Chao Yang, Jiemiao Yu, Huizhou Liu
Summary: The newly synthesized TPADT triazine-based multiamine was used to prepare highly microporous Ad-MALPs through catalysis-free copolymerization, resulting in customized BET surface area and narrow ultramicropore size distribution.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Chemistry, Physical
Egidius W. F. Smeets, Geert-Jan Kroes
Summary: Accurately modeling heterogeneous catalysis requires precise descriptions of rate-controlling elementary reactions on metal surfaces, which can be achieved through a specific reaction parameter approach to density functional theory. Combining meta-generalized gradient approximation density functionals with nonlocal correlation leads to improved accuracy in describing gas-surface systems, although at the expense of slightly less accurate metal descriptions compared to standard DFs. The results indicate that the combination of MS mGGA DFs with nonlocal correlation provides a better description of gas-surface reactions involving late transition metals.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Automation & Control Systems
Ming Lin, Yan-Ni Zeng, Hui Chen, Chang Liu, Hongxia Rao
Summary: This paper investigates reliable mixed H2/H infinity distributed state estimation for periodic nonlinear systems using a sensor network with time-varying topology described by a period index dependent Markov chain. A distributed state estimator is designed based on local and neighbors' innovation information, while considering non-fragile estimator to improve robustness. Sufficient conditions for stochastic stability and mixed H2/H infinity performance are derived, and the expected estimator gains are solved based on these conditions. The proposed state estimation method is validated through numerical example and comparative experiments.
JOURNAL OF THE FRANKLIN INSTITUTE-ENGINEERING AND APPLIED MATHEMATICS
(2023)
Article
Chemistry, Physical
David P. Jelenfi, Anita Schneiker, Attila Tajti, Gabor Magyarfalvi, Gyorgy Tarczay
Summary: In this study, the catalytic effect of small PAHs with an imperfect aromatic system on the formation of H-2 in the interstellar medium was investigated using quantum chemical computations. It was found that defects in the aromatic system compared to benzene can increase the rate of catalytic H-2 formation.
Article
Engineering, Chemical
Tao Zhang, Zhenyu Zhang, Decun Luo, Tao Xie, Wen-Tao Zheng, Zhun Hu, Ralph T. Yang
Summary: This study investigates the photothermal synergism over Pd/TiO2 catalysts with different rutile and anatase phases for the selective catalytic reduction of NO with H-2. The results show that the rutile phase catalyst exhibits better NOx conversion at lower temperatures, while the anatase phase catalyst is more active at higher temperatures. It is observed that light excitation has a more significant promotional effect on the rutile phase catalyst. The formation of nitrates and ammonia species on the catalyst surface is found to play an important role in the catalytic reaction. The valence band X-ray photoelectron spectroscopy and UV-vis diffuse reflectance spectroscopy results indicate that the photogenerated holes of both catalysts can activate NO and hydrogen.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Astronomy & Astrophysics
E. Pena-Asensio, J. M. Trigo-Rodriguez, A. Rimola, M. Corretge-Gilart, D. Koschny
Summary: The extraordinary weather conditions in Spain between February and March 2022 allowed us to analyze the brightest fireballs recorded by the Spanish Meteor Network. Our study focuses on determining whether these fireballs are meteorite dropper events and preparing campaigns to search for extraterrestrial material. By reconstructing the atmospheric trajectory and calculating the heliocentric orbit, we investigate the origins and dynamic associations of these meteoroids. We find that a significant percentage of these fireballs are associated with minor meteoroid streams and exhibit properties of cometary bodies.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
Stefano Ferrero, Stefano Pantaleone, Cecilia Ceccarelli, Piero Ugliengo, Mariona Sodupe, Albert Rimola
Summary: In the coldest regions of the interstellar medium, the icy surfaces of interstellar grains play a crucial role in chemical reactions. The energy dissipation process during these reactions is poorly understood but has significant implications in astrochemistry. Quantum mechanical simulations were conducted to investigate the formation of NH3 on water ice surfaces, particularly focusing on the third-body role.
ASTROPHYSICAL JOURNAL
(2023)
Article
Astronomy & Astrophysics
Lorenzo Tinacci, Simon Ferrada-Chamorro, Cecilia Ceccarelli, Stefano Pantaleone, Daniela Ascenzi, Andrea Maranzana, Nadia Balucani, Piero Ugliengo
Summary: Gas-phase reaction networks in astrochemical models are important but can result in errors if incorrect reactions are included. This study presents a new gas-phase reaction network, GRETOBAPE, based on the KIDA2014 network and updated with verified reactions. A cleaned reduced network, GRETOBAPE-red, was also produced for simulating astrochemical situations with specific species. The new reaction network, its reduced version, and the species property database are made publicly available.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES
(2023)
Article
Chemistry, Physical
Jeremy Audevard, Javier Navarro-Ruiz, Vincent Bernardin, Yann Tison, Anna Corrias, Iker Del Rosal, Alain Favre-Reguillon, Regis Philippe, Iann C. Gerber, Philippe Serp
Summary: Pd/C catalysts are widely used in hydrogenation reactions, with Pd nanoparticles promoting H-spillover. However, in selective hydrogenation, unpromoted Pd/C catalysts are not effective. Pd single atom catalysts, although selective, have low activity. By utilizing a cooperative catalysis between Pd nanoparticles and Pd single atoms, high selectivity and activity can be achieved.
Article
Chemistry, Multidisciplinary
Didac A. Fenoll, Mariona Sodupe, Xavier Solans-Monfort
Summary: Cadmium selenide nanomaterials are important in photonics, catalysis, and biomedical applications due to their tunable optical properties. The effect of ligand adsorption on the electronic properties of CdSe nanoparticles is characterized using DFT simulations. Ligand-surface interactions and ligand-ligand dispersive interactions affect the adsorption energies. Ligand passivation does not induce surface reorganization on zinc blende and wurtzite surfaces, while structural reconstruction occurs on the nanoparticle.
Article
Chemistry, Multidisciplinary
Susanna Navarro, Marta Diaz-Caballero, Francesca Peccati, Lorena Roldan-Martin, Mariona Sodupe, Salvador Ventura
Summary: Enzymes fold into specific 3D protein structures and exhibit high catalytic efficiency and selectivity. Artificial amyloids have been shown to have catalytic activity and advantages over natural enzymes. A recent study found that short peptides can self-assemble into amyloid fibrils with catalytic activity by coordinating and retaining different divalent metal cations. These findings provide new insights into the design of artificial metalloenzymes and support the role of amyloid-like structures in the origin of life.
Article
Astronomy & Astrophysics
Stefano Ferrero, Cecilia Ceccarelli, Piero Ugliengo, Mariona Sodupe, Albert Rimola
Summary: The carbon atom can condensate with interstellar ice components, which is crucial for interstellar medium chemistry. Carbon condensation on CO-rich ices forms ketene, which can be a potential candidate for interstellar complex organic molecules. Quantum chemical calculations show that the addition of H to ketene to form the acetyl radical is the most preferred path, and the reactions with OH and NH2 have high activation energies. Astrophysical implications of these findings are discussed considering the James Webb Space Telescope observations.
ASTROPHYSICAL JOURNAL
(2023)
Review
Biochemistry & Molecular Biology
Cristina Pavan, Rosangela Santalucia, Guillermo Escolano-Casado, Piero Ugliengo, Lorenzo Mino, Francesco Turci
Summary: The study focuses on the role of hydroxyls (OH) on oxide particles (OxPs) in molecular initiating events leading to OxPs toxicity. The analytical methods used to characterize surface OH, including thermogravimetry, titration, zeta potential measurements, and spectroscopic approaches (NMR, XPS), are discussed. The importance of modelling techniques (MD, DFT) for describing the interactions between membranes/proteins and OxPs surfaces is also highlighted. A new approach methodology (NAM) based on IR spectroscopy and bioanalytical assays is proposed for investigating the molecular interactions of OxPs with biomolecules and membranes.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Astronomy & Astrophysics
Jessica Perrero, Piero Ugliengo, Cecilia Ceccarelli, Albert Rimola
Summary: Efficient synthesis of acetaldehyde from ethanol and/or ethyl radical occurs in the gas-phase, while radical-radical recombinations are traditionally invoked on grain-surfaces. However, recent studies have identified barriers and competitive side reactions, making this pathway less likely. This study investigates a new grain-surface reaction pathway involving the reaction between CH3 and a CO molecule on an ice composed of 75% water and 25% CO.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Summary: Phosphorus is a fundamental element for life, and its origin is still debated. Experimental and simulation studies have shown that the water corrosion of phosphides can produce reactive phosphates, which may contribute to the formation of complex biological molecules.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Berta Martinez-Bachs, Albert Rimola
Summary: The study highlights the importance of interstellar complex organic molecules (iCOMs) in chemical evolution in the interstellar medium (ISM), and suggests that their formation pathways may differ between gas-phase and grain-surface reactions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Niccolo Bancone, Stefano Pantaleone, Piero Ugliengo, Albert Rimola, Marta Corno
Summary: HCN is a widely distributed interstellar molecule and a possible precursor of life. This study investigates the adsorption properties and catalytic role of HCN on the crystalline surfaces of forsterite, a common mineral in interstellar core grains and planetary rocky bodies. The results reveal a complex chemistry and potential reactivity towards the formation of prebiotic compounds, suggesting the significance of HCN/forsterite interactions in various interstellar environments.
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)