Article
Chemistry, Physical
Caroline M. Loe, Chelsea Liekhus-Schmaltz, Niranjan Govind, Munira Khalil
Summary: This study investigates the excited-state intramolecular proton transfer (ESIPT) process in 10-hydroxybenzo[h]quinoline (HBQ) using computational methods such as linear-response time-dependent density functional theory (LR-TDDFT) and time-resolved X-ray absorption spectroscopy (XAS). The results reveal clear X-ray spectral signatures of coupled electronic and atomic motions during and following ESIPT at the oxygen and nitrogen K-edge, providing insight for future experiments at X-ray free electron lasers.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Peng Liu, Wenqi Hao, Donghai Mei
Summary: This study investigated the dehydration of cyclohexanol within dry and wet H-MFI zeolites using ab initio molecular dynamics simulations, revealing that the presence of a hydronium cluster shifts the dehydration reaction pathway from the syn-E2 mechanism to the E1 mechanism.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Sebok Lee, Myungsam Jen, Gisang Lee, Taehyung Jang, Yoonsoo Pang
Summary: In this study, the intramolecular charge transfer (ICT) of LD688 in solution was investigated using femtosecond stimulated Raman spectroscopy (FSRS), and two distinct Raman spectra of LD688 in the locally excited (LE) and charge-transfer (CT) state were obtained. The twisted julolidine geometry of LD688 in the ICT state was proposed based on time-dependent density functional theory (TDDFT) simulations and confirmed by comparing spectral changes with other push-pull chromophores.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Yun-Wei Song, Liang Shen, Nan Yao, Xi-Yao Li, Chen-Xi Bi, Zheng Li, Ming-Yue Zhou, Xue-Qiang Zhang, Xiang Chen, Bo-Quan Li, Jia-Qi Huang, Qiang Zhang
Summary: This study demonstrates the presence of cationic LiPSs in the electrolyte of lithium-sulfur batteries and suggests that reducing the salt concentration can inhibit the formation of cationic LiPSs and improve the performance of practical Li-S batteries.
Article
Biochemistry & Molecular Biology
Kooknam Jeon, Myungsam Jen, Sebok Lee, Taehyung Jang, Yoonsoo Pang
Summary: The intramolecular charge transfer (ICT) of 1-aminoanthraquinone (AAQ) in the excited state is strongly influenced by its solvent properties, and recent theoretical works suggest the twisted geometry of its amino group for the twisted ICT (TICT) state. Transient Raman spectra of AAQ in a dimethylsulfoxide (DMSO) solution by femtosecond stimulated Raman spectroscopy provide clear experimental evidence supporting the TICT state of AAQ, with ultrafast TICT dynamics observed from major vibrational modes. Coherent oscillations in vibrational bands of AAQ coupled to nuclear coordinates for the TICT process reveal anharmonic coupling to low frequency out of the plane deformation modes, while the vibrational mode of solvent DMSO, nu(S=O), decreases in intensity, particularly in hydrogen-bonded species, indicating the importance of solvation dynamics in understanding reaction dynamics of AAQ with ultrafast structural changes during TICT.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Xin Xin, Yu Zhao, Wei Shi, Guijie Zhao, Yongqing Li
Summary: This paper explores the excited-state intramolecular proton transfer (ESIPT) and charge transfer (ICT) behaviors of methyl benzoate derivatives using density functional theory and time-dependent density functional theory methods. The study reveals the intrinsic relationship between ESIPT and ICT and confirms the enhancement of excited-state intramolecular hydrogen bonds (IHBs) through bond parameters, infrared spectra, and topological analyses. The research provides insights into the charge distribution changes upon photoexcitation and the impact of different substituents on ESIPT reactions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Andy Vong, Benjamin J. Schwartz
Summary: This study investigates solvent dynamics during a solution-phase bond-breaking reaction using quantum simulation methods. The solute experiences a small number of distinct solvent environments that change discretely as the bond lengthens, indicating that linear response does not hold in this scenario.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Myungsam Jen, Sebok Lee, Gisang Lee, Daedu Lee, Yoonsoo Pang
Summary: In this study, the intramolecular charge transfer (ICT) of curcumin in a dimethyl sulfoxide (DMSO) solution was investigated using femtosecond electronic and vibrational spectroscopy. The study observed the ultrafast ICT followed by vibrational relaxation in the excited state, which was preceded by the disruption of solvation shells.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Jonas Elfert, Anup Bhunia, Constantin G. Daniliuc, Armido Studer
Summary: In this study, a radical transformation that enables intramolecular oxygen atom transfer to alkenes using the nitro functionality in nitroarenes as an oxygen donor is disclosed. The reaction proceeds via iron-catalyzed metal hydrogen atom transfer to alkenes and subsequent oxygenation, resulting in alkene hydration. Compared to intermolecular radical oxygenation, the intramolecular variant offers advantages, particularly in terms of diastereoselective radical hydration of conformationally flexible alkenes. The aryl moiety connecting the reactive NO2-functionality to the alkene substrate can be cleaved after oxygen transfer, yielding products derived from a formal diastereoselective intermolecular alkene hydration. Additionally, the resulting aniline entity after oxygen transfer can be used for the construction of nitrogen-containing heterocycles.
Article
Chemistry, Physical
Taylor D. Krueger, Janak Solaris, Longteng Tang, Liangdong Zhu, Carter Webber, Ray C. Van Court, Seri C. Robinson, Oksana Ostroverkhova, Chong Fang
Summary: Proton transfer plays a crucial role in the functional properties of light-sensitive organic molecules, with the organic pigment Draconin Red exhibiting two tautomers that may dominate different crystal structures. Dynamic equilibrium from excited-state intramolecular proton transfer was observed on both fast and slow time scales. Incorporating electron donating and/or withdrawing groups may enhance the electronic and photonic performance of this naturally derived small molecule in both solution and solid states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Shunta Nakamura, Hayato Sakai, Masaaki Fuki, Yasuhiro Kobori, Nikolai Tkachenko, Taku Hasobe
Summary: This study observed for the first time the quantitative generation of TT in Hc dimers, and conducted orientation-dependent photophysical discussions for TT dissociation. The activation enthalpies of Hc and Pc dimers in TT dissociation are smaller, while the relative entropic contributions for Gibbs free energy of activation are much larger than the enthalpic ones. This suggests that vibrational motions play a significant role in the intramolecular conformation changes associated with TT dissociation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Zong-Ying Liu, Yu-Chen Wei, Pi-Tai Chou
Summary: This study investigated the thermodynamics and kinetics correlation of excited-state intramolecular proton transfer (ESIPT) using TD-DFT calculations, revealing a linear relationship between Delta G(T*-N*) and Delta G(double dagger) as well as the applicability of Bell-Evans-Polanyi (BEP) principle in the ESIPT family.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Review
Chemistry, Multidisciplinary
Ismael A. Heisler, Stephen R. Meech
Summary: Studying chemical reactions in confined media requires consideration of the confinement effect on reaction rate, as well as the understanding of interactions between reactants and confining medium. Ultrafast spectroscopy can be used to measure reaction dynamics, revealing differences in reaction kinetics within the nanoconfined water phase of reverse micelles.
CHEMICAL SOCIETY REVIEWS
(2021)
Article
Chemistry, Physical
Koteswara Rao Gorantla, Bhabani S. Mallik
Summary: In this study, first-principles molecular dynamics simulations were used to investigate the water oxidation process catalyzed by an iron-based molecular catalyst in an explicit water environment. By calculating the free energy and formal charges of atoms involved in each catalytic step, it was confirmed that the oxygen-oxygen bond formation and proton transfer processes are the key steps in the overall reaction mechanism.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Sumitha Paul, Chinju Govind, Venugopal Karunakaran
Summary: The planarity and length of the bridge in pentacene dimers control the rate and efficiency of the intramolecular singlet fission process. Dimers with a planar bridge exhibit faster dynamics and higher efficiency compared to those with twisted bridges, while dimers with longer bridges show comparable efficiency through extended conjugation.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Energy & Fuels
Chi-Cong Tran, Ojus Mohan, Arghya Banerjee, Samir H. Mushrif, Serge Kaliaguine
Article
Chemistry, Physical
Swarit Dwivedi, Jitendra Mata, Samir H. Mushrif, Alan L. Chaffee, Akshat Tanksale
Summary: The presence of molecular clusters in methanol-water and formaldehyde-methanol-water mixtures has been observed, including hydrophobic clusters of methanol, a three-dimensional hydrogen-bonded network of water with the solute, and linear chains of methanol at high methanol compositions. The size of the molecular clusters calculated from small-angle neutron scattering data matches closely with molecular dynamics simulation results.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ojus Mohan, Rong Xu, Samir H. Mushrif
Summary: Research focused on developing boron-promoted nickel (NiB) catalyst by modifying the microstructure of nickel catalysts to improve stability, albeit reducing activity. Through the study of single-atom alloys (SAA), it was found that Mn-NiB SAA catalyst can effectively reduce the CO2 activation barrier, enhancing catalytic activity.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Nicholas A. Jose, Jithin John Varghese, Samir H. Mushrif, Hua Chun Zeng, Alexei A. Lapkin
Summary: The study focused on the effects of different solvent environments on the structure and aggregation dynamics of two-dimensional metal organic framework nanosheets, revealing that solvent-surface interactions can control oriented attachment and impact adsorption properties. Liquid cell transmission electron microscopy provided insights into these interactions, while density functional theory calculations suggested the role of binding energy in this behavior. The research highlights the potential of solvent-mediated mechanisms in manipulating the properties of MOF nanomaterials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Arul Mozhi Devan Padmanathan, Samir H. Mushrif
Summary: The limited understanding of condensed-phase biomass chemistry hinders the bottom-up design of lignocellulose pyrolysis. This study investigates the influence of condensed-phase and finite temperature effects on glycosidic bond cleavage, a key step in cellulose breakdown, using computational strategies and cellobiose as a model compound. Two temperature-dependent reaction regimes were identified, providing insights into cellulose chemistry in the condensed phase.
REACTION CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Sagar Bathla, Chi-Cong Tran, Serge Kaliaguine, Samir H. Mushrif
Summary: Transition metal carbide catalysts have potential as alternatives to precious-metal catalysts for biomass hydrodeoxygenation. This study demonstrates how doping oxophilic metal tungsten into molybdenum carbide can alter its structure, activity, and selectivity. The mixed metal carbide MoWC with tungsten overlayers is found to be the most stable microstructure, showing improved deoxygenation selectivity and reduced hydrogenation.
Article
Chemistry, Multidisciplinary
Jose Carlos Velasco Calderon, Jyotsna S. Arora, Samir H. Mushrif
Summary: This study investigates the reaction pathways and elementary reaction steps associated with the formation of humins initiated by 5-HMF under acid-catalyzed conditions using computational methods. The results show that humin formation starts with the rehydration of HMF and involves aldol addition and condensation reactions. The rate-determining step is found to be the aldol-addition reaction.
Article
Chemistry, Physical
Arul Mozhi Devan Padmanathan, Rahul Vaidya, Samir H. Mushrif
Summary: In this study, the effect of lignin on cellulose pyrolysis is investigated using a first-principles based molecular approach. The presence of lignin in the pyrolytic melt is found to reduce the activation free energy barrier for cellulose activation, while lignin-rich melt without covalent linkage compounds (LCC) has little impact. The findings provide valuable insight into the chemistry of cellulose pyrolysis.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Organic
Seth Beck, Samir H. H. Mushrif
Summary: This study computationally demonstrates that the predominant β-O-4 linkage in lignin can act as a branching point via an α-O-γ lignin linkage, which fundamentally changes the understanding and utilization perspective of lignin structure.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Article
Chemistry, Physical
Teseer Bahry, Shang Jiang, Umesh Jonnalagadda, Wen Liu, Benoit Teychene, Francois Jerome, Samir H. Mushrif, Prince N. Amaniampong
Summary: This study presents a novel catalytic chemistry for the demethylenation of benzyl alcohol to phenol using a combination of an earth-abundant transition metal oxide (CuO) catalyst and high frequency ultrasound (HFUS). The reaction takes place in water and at room temperature. By characterizing the catalyst, analyzing the chemistry and acoustics, using isotope labelling and density functional theory computations, the researchers unveil the molecular reaction mechanism, which involves benzaldehyde as an intermediate. Water is not only a benign solvation medium, but also directly participates in the reaction by undergoing dissociation due to sonolysis. The adsorption of the OH from water on the catalyst surface inhibits recombination and activates the C-H bond in benzyl alcohol, leading to the formation of benzaldehyde and its incorporation into the phenyl ring to form phenol.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Shang Jiang, Samir H. Mushrif
Summary: In this study, the surface-specific U values for NiO and Co3O4 were determined using XPS and DFT+U methods, and adsorbates corresponding to experimentally observed XPS shifts were identified. These findings are important for analyzing experimental XPS data and accurately predicting adsorption and reaction energetics on these catalysts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Jose Carlos Velasco Calderon, Samir H. Mushrif
Summary: The selectivity of biomass transformation to platform chemicals in condensed phase is affected by the solvent environment. The choice of solvent model is crucial for accurately calculating reaction energetics and understanding the role of solvent in altering the reactions.
REACTION CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
Kartavya Bhola, Quang Thang Trinh, Dapeng Liu, Yan Liu, Samir H. Mushrif
Summary: The presence of water can significantly influence the activation ability of methane on CuO catalyst, as it forms surface hydroxide species that facilitate the reaction. The activity and stability of the catalyst are both improved in the presence of water.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Review
Chemistry, Multidisciplinary
Seth Beck, Phillip Choi, Samir H. Mushrif
Summary: This Review provides an overview of the state-of-the-art research on the microstructure of native biomass, including the linkages among individual biopolymers and the importance of quantifying biomass microstructure in developing mild, commercially viable, and carbon efficient deconstruction technologies.
REACTION CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Seth Beck, Phillip Choi, Samir H. Mushrif
Summary: The covalent linkages between lignin and the surrounding carbohydrate network, known as lignin-carbohydrate complexes (LCCs), play a crucial role in biomass organization and recalcitrance. However, the existence and frequency of these LCC linkages have been controversial, and this study provides direct evidence of the molecular mechanism for the formation of benzyl ether and benzyl ester LCC linkages.
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)