Article
Chemistry, Physical
Lukas Hoff, Gleb A. Chesnokov, Anthony Linden, Karl Gademann
Summary: This study presents a thorough mechanistic investigation of the Pd-catalyzed and Ag-mediated cross-coupling reaction between monosubstituted tetrazine and boronic acids. Through kinetic analyses, isolation of intermediates, and computational methods, insights into the mechanism were obtained. The study also demonstrated the experimental confirmation of a highly electron-deficient ligand and the impact of mechanistic understanding on the generality of the reaction scope through a data-driven workflow.
Article
Chemistry, Multidisciplinary
Sayan Dutta, Kalyan Singh, Debasis Koley
Summary: Recent years have witnessed a growing interest in metal-free CO2 activation by silylenes, silylones, and silanones. Computational investigations were conducted to explore the mechanisms of CO2 reduction by donor-stabilized disilyne bisphosphine adduct (R1(M)) and phosphonium silaylide (R2). Theoretical calculations revealed the crucial role of silicon-centered lone pairs in CO2 activations and the generation of key intermediates with enormous strain in the Si-C-O ring.
CHEMISTRY-AN ASIAN JOURNAL
(2021)
Article
Chemistry, Physical
Yu Zou, Lu Wen, Xiaoqiong Bian, Yongfan Zhang, Wei Lin, Shuping Huang, Kaining Ding
Summary: Based on density functional theory calculations, it was found that Mo atoms serve as the real active sites in the MoFeS4/GR catalyst, allowing for nitrogen fixation with good selectivity. Charge was identified as the main factor affecting the catalyst's nitrogen fixation activity. The role of Mo atoms is to provide electrons while Fe atoms transport electrons in the catalyst.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Li-Ping Xu, Brandon E. Haines, Manjaly J. Ajitha, Jin-Quan Yu, Djamaladdin G. Musaev
Summary: Density functional theory calculations have provided insights into the unified mechanism of Cu(II)-catalyzed and amide-oxazoline-directed C(sp(2))-H functionalization reactions, with different coupling partners leading to the formation of new C-C or C-N bonds. The activation of the C-H bond is identified as the rate-limiting step for all reactions, as supported by experimental kinetic isotope effect studies.
Article
Biochemical Research Methods
N. Saeidi, M. D. Esrafili, J. J. Sardroodi
Summary: The study demonstrates that Ni-4-Gr as a substrate exhibits high catalytic performance in reducing N-2, efficiently converting it into NH3 via the enzymatic pathway.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Multidisciplinary
Audrey F. Adcock, Weixiong Liang, Peter A. Okonjo, Xiuli Dong, Kirkland Sheriff, Ping Wang, Isaiah S. Ferguson, Shiou-Jyh Hwu, Ya-Ping Sun, Liju Yang
Summary: The carbon/TiO2 hybrid dots are nanoparticles composed of carbon and TiO2, which exhibit potent antibacterial properties when exposed to visible light. These hybrid dots can cause significant damage to the bacterial cell membrane, inhibiting bacterial growth.
APPLIED SCIENCES-BASEL
(2022)
Article
Engineering, Environmental
Aihua Xu, Runshi Chen, Wenpei Zhao, Jiajin Lin, Rongrong Hu, Aimal Khan, Wei Li, Xiaoxia Li, Shuaiqi Zhao, Yongcai Qiu
Summary: Controlling the electronic structure of the active centre through ion doping is an effective means to enhance catalytic activity. This study synthesized MnO2-based catalysts with different Co content and found that Co doping enhances the covalency of Mn-O bonds and increases electron density levels, thereby facilitating catalytic activity.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Chemical
Meng Du, Yueyan Zhang, Zeyi Wang, Mengran Lv, Qian Xu, Zhiqiang Chen, Qinxue Wen, Ang Li
Summary: Phosphorus removal and recovery are important for water pollution control. In this study, La-doped activated carbon adsorbents were prepared, which exhibited high phosphorus adsorption capacities and enhanced mass transfer rate. The adsorbents maintained excellent performance at low phosphorus concentrations and can be applied in actual wastewater treatment.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
X. Zhou, R. Xu, H. Nie, Q. Yan, J. Liu, J. Wang, Y. Sun
Summary: This study investigates the thermal behavior of Al-AP-Fe2O3 and Al@AP-Fe2O3 particles under various pressures and explores the ability of Fe2O3 to regulate the decomposition rate of AP and the reasons for reduced ignition delay. The results indicate that Fe2O3 with a large catalytic contact area can effectively regulate the decomposition rate of AP. Furthermore, the catalytic properties of Fe2O3 can influence the oxidation of NH3 and the decomposition of AP.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Paula Andrade-Sampedro, Jon M. Matxain, Arkaitz Correa
Summary: This study presents a novel Pd-catalyzed C(sp(2))-H alkoxycarbonylation reaction using picolinamide as the directing group, which enables the site-selective functionalization of complex molecules. The reaction is scalable, operationally simple, and does not require toxic carbon monoxide. The easy cleavage of the directing group allows for the efficient assembly of isoindolinone compounds.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Zhen Yao, Guang-Jie Xia, Wei Cao, Ke-Han Zeng, Yang -Gang Wang
Summary: In this study, the selective hydrogenation mechanism of furfural on a copper surface in the aqueous phase was explored using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. The presence of water solvent had a significant effect on the reaction mechanism, along with the charge interactions between the reaction intermediates and the copper surface. A proton-shuttling mechanism was revealed, where the initial hydrogen source for reducing the carbonyl group in furfural came from the dissociation of adjacent water. The water solvation effect resulted in dynamic charge separation, reducing the energy barrier.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Applied
Clement Dezanet, Diana Dragoe, Philippe Marie, Nesrine Harfouche, Sandrine Froissart, Arnaud Fouchet, Jacques Rouden, Jerome Lecourt, Christelle Harnois, Pascal Thebault, Jerome Baudoux, Benedicte Lepoittevin
Summary: In this study, zirconia surfaces were functionalized by polymer grafting using a simple and successful two-step procedure. The efficiency of the two steps, initiator grafting and photopolymerization, was evaluated using various analytical techniques. The results demonstrated the possibility of controlling the surface hydrophilicity and hydrophobicity by grafting-from polymerizations.
PROGRESS IN ORGANIC COATINGS
(2022)
Article
Chemistry, Applied
Jianjing Yang, Jing Ma, Kelu Yan, Laijin Tian, Bingwen Li, Jiangwei Wen
Summary: This work describes an electrochemical method for hydropyridylation of ketone-activated alkenes using ammonium cation, giving access to beta-pyridyl ketones. The method features a broad substrate scope and gram-scale synthesis, with ammonium chloride playing various roles in the transformation. Experiments and DFT calculations confirm the mechanism of dual proton-coupled electron transfer followed by radical cross-coupling as the preferred pathway.
ADVANCED SYNTHESIS & CATALYSIS
(2022)
Article
Chemistry, Organic
Han Gao, Wujie Wang, Xiangying Lv, Gang Lu, Yuliang Li
Summary: The mechanism of Co(iii)-catalyzed annulation of N-chlorobenzamide with styrene was computationally studied, focusing on the effects of chiral cyclopentadienyl (Cp) ligands on enantioselectivity using energy decomposition analysis (EDA). The study revealed a spin-crossover event of Co complexes in the computed energy profile, with the triplet state of Co species being favored in most intermediates and transition states. The irreversible styrene migratory insertion was identified as the enantioselectivity-determining step, with steric effects being the dominant factor for high-level enantiocontrol, emphasizing the importance of additional bulky substituents on the Cp ring of trisubstituted BINOL-Cp ligands.
ORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Geosciences, Multidisciplinary
Ming Zhang, Baoli Zhao, Jiahua Li, Tiantai Li, Jian Li
Summary: In this work, the adsorptions of CO2, N-2, CO, H2S, CH4, and H2O onto methane hydrate surface were compared using molecular dynamic and density functional theory calculations. It was found that CO2, N-2, and H2S have the potential to replace CH4 in methane hydrate. The hydrogen bond and electronic interactions during the adsorption process were analyzed.
FRONTIERS IN EARTH SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Jing Zhang, Zhang Lin, Chunli Wang, Xuelu Ma, Zhihao Zhang, Hai Xiao
Summary: This study reports the first discovery of stable bulk bassanite precipitated in solution, filling the gap in the calcium sulfate phase diagram. By precisely controlling water activity and using a polymer, bulk bassanite is formed instead of transforming into thermodynamically favorable gypsum. A new thermodynamic model of the non-classical crystallization process is proposed, and molecular dynamics simulation demonstrates the role of water molecules in initiating the assembly and growth of bassanite.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Nanoscience & Nanotechnology
Hu Ding, Yawen Shi, Zeyang Li, Si Wang, Yujie Liang, Haisong Feng, Yuan Deng, Xin Song, Pengxin Pu, Xin Zhang
Summary: Dual-metal-site catalysts (DMSCs) are crucial in the electrochemical reduction of carbon dioxide (CO2RR). However, finding suitable metal combinations for DMSCs is challenging. In this study, an active learning (AL) framework was developed to predict 282 DMSCs for CO2RR. Through interactive learning, the AL framework achieved a screening success rate of 70% for 29 DMSCs out of 42 calculated through three iteration loops. Additionally, five unexplored DMSCs were discovered with superior CO2RR activity and selectivity compared to pure Bi. The low prediction errors on other DMSCs demonstrate the universal applicability of the AL model, highlighting its potential for designing high-performance CO2RR electrocatalysts.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Qaim Ali, Zhewei Li, Lin Zhang, Chenguang Luo, Min Pu, Ming Lei
Summary: In this paper, the cross-coupling reaction of methanol with benzyl alcohol to form methyl benzoate catalyzed by Mn-PNN pincer complex was investigated using density functional theory (DFT). The reaction process consists of the dehydrogenation of benzyl alcohol to benzaldehyde, the coupling of benzaldehyde with methanol to hemiacetal, and the subsequent dehydrogenation of hemiacetal to methyl benzoate. The results showed that the dehydrogenation processes are influenced by inner and outer sphere competitive mechanisms. The rate-determining step is the dehydrogenation of benzyl alcohol to benzaldehyde, with an energy barrier of 22.1 kcal/mol. Additionally, the regeneration of the catalyst is crucial, and the dehydrogenation assisted by formic acid is more advantageous. This work provides theoretical insights for the design of affordable transition-metal catalysts for dehydrogenation reactions.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Energy & Fuels
Si Wang, Zhen Ren, Haisong Feng, Yawen Shi, Yuan Deng, Pengxin Pu, Yusen Yang, Lifang Chen, Xin Zhang
Summary: This study investigates the reaction mechanism of glycerol oxidation to glyeric acid over the catalytic systems of Au/CeO2_X and Pt/CeO2_X through density functional theory (DFT) calculations. The results show that the Au/CeO2_X interface facilitates the dehydrogenation reaction of C_ H/O_ H bond, leading to the formation of glyceraldehyde, while Pt/CeO2_X is more favorable for the oxidation of glyceraldehyde to glyceric acid. This work provides valuable insights into the interfacial synergy effects of supported catalytic systems and the reaction mechanism of glycerol oxidation, which can guide the selection of catalysts and solvent conditions for selective oxidation reactions.
Article
Chemistry, Inorganic & Nuclear
Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank De Proft
Summary: Designing efficient and selective catalysts for carbon dioxide reduction is an active area of research in homogeneous catalysis. In this study, the catalytic activity of a newly reported Mn(I)-PNP-pincer catalyst with an embedded aromatic ring is investigated. The study systematically examines the catalyst's capability to yield different products and explores the importance of ligand aromaticity and steric effects on metal-ligand cooperativity. The reactivity of the catalyst is probed using conceptual density functional theory and an information-theoretic approach, leading to a novel partitioning of the reaction coordinate into three relevant regions. The results demonstrate that different properties govern the reactivity in these different regions, such as steric effects, electrophilicity/nucleophilicity, or aromaticity. The methodology and analytical tools employed in this study have the potential to be generalized and extended to other catalytic systems, offering insights towards designing improved catalysts.
INORGANIC CHEMISTRY
(2023)
Article
Polymer Science
Fang Yu, Tian Ma, Wenbin Liang, Ming Lei
Summary: N-acyloxyamine is an excellent radical initiator for controlled degradation of polypropylene (PP), with CR-76 being one of the most important ones. Experiments showed that 2 wt% CR-76 caused significant degradation and reduction in molecular weight of PP. Density functional theory calculations revealed that the N-O bond cleavage of enol-CR-76 results in the generation of nitrogen and (CH2COO)-C radicals, which play important roles in the degradation process. Small molecule radicals produced, such as CH3COO, (CH3)(2)CH, and (CH3)(2)CHCH2, showed higher activity in the hydrogen abstraction of PP compared to other radicals generated. Additionally, NO, NOO, and ROO radicals were found to be important in the radical coupling and beta-scission of PP, providing new insights into the controlled degradation process and offering theoretical guidelines for the design of new N-acyloxyamine radical initiators for polymer degradation.
JOURNAL OF APPLIED POLYMER SCIENCE
(2023)
Article
Chemistry, Physical
Yangqiu Liu, Hexiang Qi, Ming Lei
Summary: The improved elastic image pair (EIP) method is a reliable approach to approximate transition states between two local minima. By modifying the moving procedure and convergence strategy of the image pair, combined with rational function optimization, exact transition states can be achieved. Testing on a set of 45 different reactions demonstrates the reliability and efficiency of this method in finding transition states.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Inorganic & Nuclear
Yulan Dai, Zhewei Li, Min Pu, Ming Lei
Summary: The reaction mechanism of synthesizing 1,1-diborylalkanes from alkenes and borane was investigated using density functional theory (DFT). The role of reducing reagents in the equilibrium of self-contradictory reactivity was elaborated. The use of H-2 as a reducing agent was found to be more advantageous and the & sigma;-bond metathesis was identified as the rate-determining step.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Haohao Wang, Caiwei Yue, Jirui Du, Min Pu, Ming Lei
Summary: A density functional theory study was conducted to investigate the mechanism of nitrobenzene hydrogenation by a Ni-1/CeO2-x single-atom catalyst. The most favorable pathway for the hydrogenation of nitrobenzene to aniline by Ni-1/CeO2-x (111) was determined. The rate-determining step of the overall reaction was identified as the fourth hydrogen transfer step with an energy barrier of 1.24 eV.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Ziqiang Chen, Hexiang Qi, Haohao Wang, Caiwei Yue, Yangqiu Liu, Zuoyin Yang, Min Pu, Ming Lei
Summary: In this study, high-performance two-dimensional graphene-based single-atom electrocatalysts for the oxygen reduction reaction were selected using machine learning. Two descriptors were proposed to improve the prediction accuracy of the model. Two evaluation criteria were also proposed to evaluate the accuracy of the machine learning models. The addition of the descriptors in the model improved the performance measures and the accuracy of the model was confirmed using Density Functional Theory.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Yue Yang, Ke Xu, Xuelu Ma
Summary: Metal oxides have been extensively studied in experimental and industrial catalysis due to their excellent activity, selectivity, and stability in important reactions. This review focuses on the study of defects in metal oxides, particularly oxygen vacancies (OVs), which play a crucial role in catalytic reactions. The classification, regulation strategies, characteristics, mechanisms, potential applications, and future challenges of OVs in thermocatalysis, electrocatalysis, and photocatalysis are discussed.
PROGRESS IN CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Jing Wen, Zhewei Li, Yanhui Tang, Min Pu, Ming Lei
Summary: In this study, density functional theory (DFT) was used to investigate the mechanism of amide formation from aryl epoxides and amines catalyzed by ruthenium pincer complexes. The results showed that bipyridine-based Ru-PNN A1 pincer complexes could be potential highly catalytic species for the synthesis of amides, and the rate-determining step is the amine-assisted hydrogen elimination. This study provides new insights and theoretical guidance for the design of novel transition-metal catalysts for amide synthesis.
DALTON TRANSACTIONS
(2023)
Review
Chemistry, Multidisciplinary
Ma Xuelu, Li Meng, Lei Ming
Summary: In this study, the role of trinuclear transition metal complexes in catalytic reactions is investigated. The complexes are classified based on metal centers and the characteristics of their ligands are summarized. The geometric structure and electronic characteristics of the complexes are discussed. The catalytic applications involving specific chemical bonds activation are focused on, and the potential future applications in this emerging field are outlooked.
ACTA CHIMICA SINICA
(2023)
Article
Chemistry, Physical
Yunfan Yue, Tian Ma, Hexiang Qi, Yaqi Zhao, Xiaofan Shi, Yanhui Tang, Min Pu, Ming Lei
Summary: In this study, a series of bowl-shaped quadridentate ligands and their manganese catalysts were designed for the hydrogenation of unsaturated bonds using density functional theory. The calculated results suggest that the bowl-shaped structure of the ligands and their connection to the Si-N-Si-C-Si-C six-membered ring core significantly affect the catalytic activity and selectivity. This work provides theoretical insights for designing new transition metal catalysts.
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)