Article
Biochemistry & Molecular Biology
Qingjun Kong, Qingzhi Zeng, Jia Yu, Hongxi Xiao, Jun Lu, Xueyan Ren
Summary: Resveratrol dimers protect guanine from oxidative damage by oxidizing themselves when attacked by singlet oxygen, thereby preventing DNA damage-mediated diseases.
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Tian Li, Qin Guo, Yang Qu, Hongzhi Liu, Li Liu, Yu Zhang, Qiang Wang
Summary: The inhibitory effect of trans-resveratrol (trans-Res) on the formation of trans fatty acids (TFAs) in peanut oil (PO) through thermal isomerization has been investigated. It was found that trans-Res effectively reduced the formation of TFAs by inhibiting the formation of C18:2 and C18:1 through proton transfer isomerism. The active reaction site of trans-Res preferentially interacted with the allyl groups in PO, leading to higher energy barriers and lower reaction rates, which resulted in the reduction of TFAs formation.
Article
Materials Science, Multidisciplinary
Niels Ehlen, Yannic Falke, Boris V. Senkovskiy, Timo Knispel, Jeison Fischer, Oliver N. Gallego, Cesare Tresca, Maximilian Buchta, Konstantin P. Shchukin, Alessandro D'Elia, Giovanni Di Santo, Luca Petaccia, Dmitry Smirnov, Anna Makarova, Gianni Profeta, Thomas Michely, Alexander Grueneis
Summary: This study demonstrates the orbital-selectivity of Fe doping in epitaxial MoS2 using angle-resolved photoemission spectroscopy (ARPES) and further validates it through other experiments and calculations. The results show that dopants with complex d-orbital structure interact with MoS2 bands in an orbital-sensitive manner.
Article
Chemistry, Physical
Raimondo Cecchini, Christian Martella, Claudia Wiemer, Alessio Lamperti, Alberto Debernardi, Lucia Nasi, Laura Lazzarini, Alessandro Molle, Massimo Longo
Summary: Antimonene, a type of X-ene with high environmental stability, is hindered in its application in opto-electronic devices by the lack of scalable growth processes. The epitaxial growth of antimonene-like nanocrystals on Ge surfaces assisted by gold nanoparticles presents a promising method for the realization of large-area antimonene layers compatible with current semiconductor manufacturing technology.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Stefan Juetten, Thomas Bredow
Summary: The transformation of Ti3O5 from the metastable lambda-phase to the stable beta-phase can be induced by external pressure, irradiation, or electric current. A recent study has revealed a selection rule for the photoinduced phase transition, showing that the transition only occurs when the pump pulse is applied to the ab plane. In this theoretical study, the possible reasons for this phenomenon are investigated, and the relative free energy of different phases under external pressure is calculated using density functional theory (DFT). The phase transition process is further examined by considering the formation and propagation of a beta-phase front in lambda-Ti3O5. The results confirm that phase transitions involving the ab interface are energetically favored, providing a rationalization for the experimental findings. The effect of pressure on the phase transition is attributed to the softening of specific phonon modes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Yuqi Sun, Guanjie Wang, Kaiqi Li, Liyu Peng, Jian Zhou, Zhimei Sun
Summary: This study presents a small-data set machine learning method for predicting the stability of ternary transition metal borides. Three stable hexagonal compounds and 75 metastable compounds were identified. The reliability of the machine learning models was verified by ab initio calculations, and the phase family of transition metal borides was expanded.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Stephanie Lambie, Krista G. Steenbergen, Nicola Gaston
Summary: Liquid GaPt catalysts with Pt concentrations as low as 1x10(-4) atomic % have been found to exhibit high activity for the oxidation of methanol and pyrogallol under mild reaction conditions. However, the mechanism behind these significant improvements in activity is still unknown. In this study, ab initio molecular dynamics simulations are used to investigate the behavior of GaPt catalysts and their interaction with adsorbates. The results suggest that persistent geometric features can exist in the liquid state, and the presence of Pt dopant may enable the Ga atoms to become catalytically active.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Panpan Wang, Qilong Cao, Yuwei You, Xiangshan Kong, Xuebang Wu, Changsong Liu
Summary: Intermetallic alloy ZrCo is a good material for storing tritium, but prone to disproportionation reactions. Alloying atoms are often added to restrain disproportionation reactions, with Ti, V, Cr, Mn, etc. increasing the substitution energy of He. Introducing alloy atoms can help fix the He atom in ZrCo and avoid the reduction in tritium purity.
Article
Chemistry, Organic
Juri Mai, Anna I. Arkhypchuk, Sebastian Wagner, Andreas Orthaber, Sascha Ott
Summary: This study reports a new phosphorus-based reagent that allows for the direct reductive coupling of aldehydes and alkenes with high Z-selectivity. The introduction of an electron-deficient substituent can change the kinetic control of the reaction, leading to the formation of Z-alkenes. The selectivity is found to be dependent on the electron-deficient substituent, which lowers the activation energy for the collapse of a cis-oxaphosphetane intermediate.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Michele Pizzochero, Efthimios Kaxiras
Summary: The addition of hydrogen atom to zigzag graphene nanoribbons (ZGNRs) is investigated, revealing the role of pi-magnetism in governing the chemistry of ZGNRs and the influence of chemisorbed hydrogen atom on the pi-magnetism. The peculiar interplay between chemistry and magnetism is established at the zigzag edges of graphene.
Article
Chemistry, Physical
Raul Alvarado, Nicolas Ramos-Berdullas, Marcos Mandado
Summary: High-level quantum chemical calculations were used to compare the affinity of graphene and white graphene sheets for dioxin-like pollutants, showing that white graphene exhibited a higher adsorption affinity than graphene.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Fortuna Ponte, Gloria Mazzone, Nino Russo, Emilia Sicilia
Summary: In this paper, the activation mechanism of azoSeRho photosensitizer in the presence of GSH and molecular oxygen is investigated using DFT theory. This study sheds light on the reductive cleavage of the azo group by GSH, which is crucial for the activation process.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Stefano Scoditti, Simone Bruno, Emilia Sicilia, Gloria Mazzone
Summary: This study computationally investigates the mechanism of dihydrosanguinarine (DHSAN) photoactivation and its conversion into the active drug sanguinarine (SAN). It finds that DHSAN can easily be converted into the active SAN under visible and NIR irradiation through two-photon excitation, making it a potential photosensitizer for photodynamic therapy.
APPLIED SCIENCES-BASEL
(2022)
Article
Biochemistry & Molecular Biology
Maciej Spiegel, Tiziana Marino, Mario Prejano, Nino Russo
Summary: This study computationally predicted the antioxidant capability of scutellarein, a flavonoid, by considering its reaction with the OOH radical in both lipid-like and water environments. The results show that scutellarein has a scavenging power similar to Trolox against the hydroperoxyl radical.
Article
Chemistry, Physical
Marta Erminia Alberto, Bruna Clara De Simone, Tiziana Marino, Marirosa Toscano, Nino Russo
Summary: Thionation of carbonyl groups in known dyes has proven to enhance singlet oxygen production and shift the absorption band, suggesting a potential strategy for developing heavy-atom-free photosensitizers for photodynamic therapy (PDT). In this study, the effect of sulfur and selenium substitution for oxygen in the oxo-4-dimethylamino-1,8-naphthalimide molecule was investigated. The thio- and seleno-derivatives were found to allow for multiple intersystem crossing pathways, leading to increased singlet oxygen production. Moreover, the transition from a (1)pi pi* to a (1)n pi* state in the selenium derivative was crucial for reaching clinically useful regions of the spectrum. These findings suggest that selenium-for-oxygen substitution could be a promising strategy for developing more suitable PDT agents and advancing heavy-atom-free photosensitizers.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Pierraffaele Barretta, Fortuna Ponte, Stefano Scoditti, Vincenzo Vigna, Gloria Mazzone, Emilia Sicilia
Summary: Dual-action drugs play an important role in cancer research. This study explores the behavior of two BODIPY-appended monofunctional Pt(II) complexes in the dark and under light irradiation. Quantum mechanical DFT calculations reveal the key steps of the mechanism of action of these complexes in the dark. Time dependent DFT calculations are employed to investigate the photophysical properties of these complexes as photosensitizers and the impact of the platinum heavy atom on the sensitizing properties of BODIPY.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Biochemistry & Molecular Biology
Fortuna Ponte, Davide Maria Scopelliti, Nico Sanna, Emilia Sicilia, Gloria Mazzone
Summary: This study presents a computational investigation of the photophysical properties of a BODIPY-Ru(II) complex, and compares it with metal-free BODIPY chromophore and Ru(II) complex. The results show limited participation of the Ru moiety in the complex, explaining the observed different activities in the experiments.
Article
Materials Science, Multidisciplinary
Giuseppina Anna Corrente, Dora A. Gonzalez, Ece Aktas, Agostina Lina Capodilupo, Gloria Mazzone, Francesco Ruighi, Gianluca Accorsi, Daniela Imbardelli, Cristina Rodriguez-Seco, Eugenia Martinez-Ferrero, Emilio Palomares, Amerigo Beneduci
Summary: Electrochromism/electrofluorochromism is the reversible tuning of absorption/photoluminescence through redox processes. Functional materials possessing both electrochromic and electrofluorochromic properties have wide applications in various fields. This work presents a new molecular approach that combines the properties of stable arylamine radical cation mixed valence species and donor-acceptor systems exhibiting photoinduced intramolecular charge transfer mechanism to achieve dual functionalities and red-NIR electrochromism.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Vincenzo Vigna, Stefano Scoditti, Angelo Spinello, Gloria Mazzone, Emilia Sicilia
Summary: This study reports the mechanism of action of a Pt(IV) prodrug that can be reduced to an active Pt(II) complex capable of binding and stabilizing G-quadruplex DNA structures. The reduction mechanism of the Pt(IV) prodrug and the binding mechanism of the released Pt(II) complex were investigated using computational analysis and molecular dynamics simulations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Medicinal
Xin Yang, Limin Ma, Hongwei Shao, Zikai Zhou, Xia Ling, Mengyu Yao, Guowen Luo, Stefano Scoditti, Emilia Sicilia, Gloria Mazzone, Meng Gao, Ben Zhong Tang
Summary: This study proposes a photoactivation strategy using biogenic riboflavin as the photosensitizer to transform noncytotoxic prodrugs into anticancer drugs in vivo, which can be monitored through fluorescence conversion. This strategy shows promise for precise cancer therapy.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Fortuna Ponte, Stefano Scoditti, Pierraffaele Barretta, Gloria Mazzone
Summary: A combined quantum-mechanical and classical molecular dynamics study was conducted on a Ru-(II) complex with potential dual anticancer action. The complex demonstrated the ability to function as a single oxygen generator and intercalating agent. Computational results suggested that the complex could generate O-1(2) for photodynamic therapy and establish reversible electrostatic interactions with DNA bases.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Mario Prejano, Marta Erminia Alberto, Bruna Clara De Simone, Tiziana Marino, Marirosa Toscano, Nino Russo
Summary: The effect of sulfur and selenium replacement in the DMNP molecule on its photophysical properties has been investigated using density functional theory (DFT). Computed structural parameters, excitation energies, singlet-triplet energy gaps (?ES-T), and spin-orbit coupling constants (SOC) suggest an enhanced probability of intersystem crossing (ISC) in the thio- and seleno-derivatives, leading to increased singlet oxygen quantum yields. Additionally, electron transfer mechanisms indicating dual Type I/Type II activity were found for all compounds.
Article
Biochemistry & Molecular Biology
Aurore Fraix, Cristina Parisi, Giuseppe Longobardi, Claudia Conte, Arianna Pastore, Mariano Stornaiuolo, Adriana C. E. Graziano, Marta E. E. Alberto, Antonio Frances-Monerris, Fabiana Quaglia, Salvatore Sortino
Summary: Activation of nitric oxide (NO) release in the red-light range using a green-light excitation method has been demonstrated. This method allows for precise control of NO release without the need for chemical modification or sophisticated irradiation sources. The effectiveness of this strategy has been confirmed in a biological environment, making it a potential candidate for nanotherapeutics.
Article
Chemistry, Inorganic & Nuclear
Rossella Caligiuri, Giuseppe Di Maio, Nicolas Godbert, Francesca Scarpelli, Angela Candreva, Isabella Rimoldi, Giorgio Facchetti, Maria Giovanna Lupo, Emilia Sicilia, Gloria Mazzone, Fortuna Ponte, Isabella Romeo, Massimo La Deda, Alessandra Crispini, Renata De Rose, Iolinda Aiello
Summary: A series of novel cationic curcumin-based Pt(II) complexes with neutral ligands and triflate anions have been synthesized and characterized. The antioxidant activity of these complexes was measured using DPPH and computational strategies were used to determine their mechanism of action. In addition, the growth inhibitory activity of the complexes against bacteria was tested using the disk diffusion technique.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Maciej Spiegel, Tiziana Marino, Mario Prejano, Nino Russo
Summary: In this study, the scavenging activity against OOH radicals and the copper-chelating ability of two newly synthesized compounds (L1 and L2) as potential agents for Alzheimer's disease were investigated. The results showed that L1 exhibited higher efficacy in scavenging radicals and chelating copper.
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)