Article
Energy & Fuels
Chengyang Cao, Huimin Liu, Dan Zhang, Kai Zhu, Aijun Li, Linling Wang, Hongyun Hu
Summary: This study investigates the impact of two metal oxides on the decomposition mechanism and kinetic behavior of 5-AT solid propellants. It was found that the metal oxides have different effects on the decomposition of 5-AT, influencing the formation and decomposition of condensation products. The findings contribute to understanding the mechanism of burn-rate reduction by coolants in 5-AT propellants.
Article
Biochemistry & Molecular Biology
Aleksandr Stankevich, Svetlana G. Tolshchina, Anna Korotina, Gennady L. Rusinov, Irina Chemagina, Valery N. Charushin
Summary: This study presents research data on the mechanisms, kinetics, and thermodynamics of decomposition of three high-energy compounds, and determines the activation and induction energies for the decomposition stages. The formation of nanostructured carbon nitride and cyanogen in the decomposition products is observed. The study also provides information on the heat resistance and thermal safety of the compounds.
Article
Thermodynamics
Shu-Na Zhao, Zhong-Xuan Han, Mi Li, Hao Liu, Rhoda Afriyie Mensah, Oisik Das, Lin Jiang
Summary: The study comprehensively investigated the thermochemistry, kinetics, and pyrolysis mechanism of green gas generator 5-aminotetrazole (5-AT). The pyrolysis process of 5-AT was found to have five reaction stages, with the kinetic parameters of each stage determined using Kissinger method and Criado method. Additionally, the study revealed that N2 elimination had lower energy than HN3 elimination in 1-hydrogen-5-aminotetrazole and 2-hydrogen-5-aminotetrazole, while HN3 elimination had lower energy in 5-iminotetrazole.
CASE STUDIES IN THERMAL ENGINEERING
(2023)
Article
Chemistry, Physical
Shuangfei Zhu, Wei Yang, Qiang Gan, Changgen Feng
Summary: This study comprehensively investigated the initial decomposition pathways and thermal decomposition mechanism of oxadiazoles using quantum chemistry calculations. The preferred decomposition reaction of oxadiazoles was found to be the ring-opening through the cleavage of the strong O-C or O-N bond. The introduction of the nitro group mainly affects the energy barrier, with little impact on the preferential path of oxadiazole thermal decomposition.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Thermodynamics
Chengyang Cao, Dan Zhang, Song Lu, Changcheng Liu
Summary: In this study, GA was synthesized by mixing 5-AT and guanidine carbonate in heated deionized water, and composite propellants containing GA and various oxidizers were prepared for investigation. The thermal analysis results showed the decomposition of GA propellants had five stages and followed reaction order models. Combining with burning characteristic measurements, GA coupled with Sr(NO3)2 exhibited higher thermal safety and more stable combustion process, showing promise as a substitute for 5-AT based propellants in firefighting applications.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2021)
Article
Engineering, Environmental
Junjie Qiu, Weiqiang Tang, Bo Bao, Shuangliang Zhao
Summary: In this study, a microfluidic approach was used to investigate the reaction kinetics of H2O2 decomposition, characterizing the reaction through changes in bubble volume. Kinetic models were established and experimental observations were in good agreement with theoretical calculations. This method provides a rapid and accurate way to study liquid-to-gas decomposition reactions, beneficial for reaction optimization involving H2O2.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Thermodynamics
Zhihe Zhang, Lili Ye, Xiaodong Wang, Xionggang Wu, Wei Gao, Jizhen Li, Mingshu Bi
Summary: Recent studies explore the challenging accurate description of the reaction mechanisms in fast pyrolysis of 1,3,5trinitro-1,3,5-triazinane (RDX). This work investigates the pyrolysis mechanism of RDX using ab initio kinetic calculations and modeling simulations, revealing that decomposition mainly occurs through N-NO2 bond fission and C-H beta-scission. Interestingly, the secondary intermediate INT175 plays a significant role in the decomposition of RDXR.
COMBUSTION AND FLAME
(2022)
Article
Biochemistry & Molecular Biology
Albert E. Lisitsa, Lev A. Sukovatyi, Sergey Bartsev, Anna A. Deeva, Valentina A. Kratasyuk, Elena Nemtseva
Summary: The viscosity of the media influences the rate constants of the separate stages of the bacterial bioluminescent reaction. Glycerol and sucrose solutions affect the formation of enzyme intermediates and the binding of substrates. Sucrose solutions promote enzyme catalytic constant and exclusion from the catalytic gorge of luciferase, leading to the formation of active site structure favorable for the catalysis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Review
Biochemistry & Molecular Biology
Laszlo Jicsinszky, Federica Rossi, Roberto Solarino, Giancarlo Cravotto
Summary: Many scientists are seeking green alternatives to traditional synthetic methods. State-of-the-art ultrasonic and grinding techniques are already being used to produce organic compounds on an industrial scale. The unique properties of cyclodextrins, such as poor solubility and complexing properties, require special techniques. Green alternatives can eliminate or reduce the need for solvents, making classical synthetic methods more environmentally friendly. Mechanochemical reactions can facilitate the synthesis of cyclodextrin derivatives that are difficult to produce using traditional solution-chemistry methods. While not a universal solution, mechanochemistry shows promise for efficient synthesis.
Article
Multidisciplinary Sciences
Qingteng Chen, Jian Liu, Bo Yang
Summary: This study identifies the key steps in the methylation of toluene to produce p-xylene over a zeolite catalyst, with methylation being found as the rate-determining step. The research also highlights that the diffusion of m-xylene along the channel is more challenging than its isomerization to p-xylene, further enhancing the selectivity of p-xylene formation.
NATURE COMMUNICATIONS
(2021)
Article
Food Science & Technology
Xiude Li, Wendi Teng, Guangmin Liu, Fengyu Guo, Hanzhu Xing, Yahui Zhu, Jinwang Li
Summary: This study found that garlic powder and its key component allicin can reduce the acrylamide content in food, with a significant effect on the formation stage of acrylamide.
Article
Chemistry, Multidisciplinary
Geshuyi Chen, Zhe Chang, Pei Yuan, Si Wang, Yongxiu Yang, Xiaolei Liang, Depeng Zhao
Summary: Structure modification of drugs is an effective method for lead compound optimization, and late-stage functionalization (LSF) is the most notable and direct approach. In this study, Cu-catalyzed C-H LSF was used to modify 5-nitrofuran drugs, leading to hydroxylation, methylation, azidination, cyanation, arylation, etc. Antibacterial activities of the modified compounds were tested, and compounds 1 and 18 showed the highest activity. The cytotoxicity of potent compounds 1, 3, 4, 5, 18, and the parent drug FZD were evaluated.
Article
Chemistry, Physical
Maatje J. E. de Willigen, Mitsunori Kurahashi, Ludo B. F. Juurlink
Summary: The interaction between oxygen and platinum surfaces is a valuable model for understanding reaction mechanisms. In this study, we investigated the influence of surface structure on the dynamics of this interaction and found that the sticking probability of oxygen molecules varies significantly depending on their orientation. Vicinal surfaces exhibited higher reactivity than Pt(111) and showed a more complex angular dependence with little alignment dependence. Our findings suggest that at low incident energies, the highest sticking probabilities occur when the molecules are incident perpendicular to step facets, indicating a weak alignment dependence and a predominance of scattering into a physisorbed state preceding chemisorbed states.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Environmental Sciences
Muhammad Saqib Khan, Nadia Riaz, Saeed Rehman, Liu Chenhui, Ahson Jabbar Shaikh, Muhammad Arfan, Iftikhar Zeb, Muhammad Arshad, Farhan Hafeez, Muhammad Bilal
Summary: Graphene quantum dots (GQDs) were anchored to nitrogen-doped TiO2 using the sol-gel method, effectively expanding its light absorption range. The synthesized GQD-N-TiO2-300 nanocomposite exhibited excellent photocatalytic decolorization performance against RB5 due to the presence of GQDs as electron transporters and photosensitizers. This study provides a foundation for utilizing nonmetallic and environmentally friendly materials like GQDs to enhance the photocatalytic efficiency of TiO2, offering new possibilities for environmental applications.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Sambasivarao Kotha, Usha Nandan Chaurasia, Kunkumita Jena
Summary: Here, a simple synthetic approach for the synthesis of fused carbocyclic frameworks [5/6/5] and [5/5/5] from bis-adducts of norbornadiene and cyclohexadiene derivatives with 1,2,3,4-tetrachloro-5,5-dimethoxycyclopentadiene has been developed. The key step in this approach is atom-economic ring-rearrangement metathesis, and these ring systems are crucial in natural products. Highly congested polycyclic frameworks have been designed, incorporating molecular complexity in a minimal number of steps. These targets have up to seven stereo centers, making this strategy valuable in medicinal chemistry for designing diverse drug-like molecules.
Article
Chemistry, Inorganic & Nuclear
Junyan Li, Jinting Wu, Tingxing Zhao, Hongbo Li, Jianguo Zhang
Summary: In this study, four energetic salts based on oxadiazole and triazole with different numbers of amino groups were designed and synthesized. The effects of amino groups on thermal stability, impact sensitivity, and detonation performance were evaluated. The results showed that an appropriate amount of amino groups can enhance the properties of energetic salts.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2023)
Article
Engineering, Environmental
Veerabhadragouda B. Patil, Petr Belina, Waldemar A. Trzcinski, Svatopluk Zeman
Summary: Co-agglomerated crystals (CACs) of HNS and HNAB with RDX, fl-HMX, BCHMX, and epsilon-CL-20 have been prepared and their structural and energetic properties studied. The CACs exhibit significant improvements in impact sensitivities and detonation energies compared to individual components. The insertion of HNS or HNAB into CL-20 crystal lattice, however, destabilizes the compound. The combination of HMX and HNS shows the most optimal properties among the studied CACs.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Thermodynamics
Su-Lan Yang, Ming-Hui Yu, Wei He, Hongqi Nie, Qi-Long Yan
Summary: In this paper, three nanocomposite fuels (Al/TMs@AP) including Al/Co@AP, Al/Ni@AP and Al/Ti@AP were fabricated using a spray-drying technique. The core-shell structured Al/TMs@AP exhibited lower ignition delay and better combustion performances compared to mechanically mixed ones. The enhanced thermal reactivity was attributed to intimate reactant contacts and shortened heat and mass transfer distance. The Ti-containing composites showed a more violent chemical reaction, resulting in increased combustion wave temperature and reduced particle size of condensed combustion products (CCPs).
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Multidisciplinary
Ke-Juan Meng, Sulan Yang, Minghui Yu, Feipeng Lu, Aifeng He, Qi-Long Yan
Summary: High-energy-density photosensitive pyrotechnics with good thermal stability are in high demand. In this study, graphene oxide (GO)-intercalated energetic coordination polymers (ECPs) were prepared using azotetrazole (AT) and 5,5'-bistetrazole-1,1'-diolate dehydrate (BTO) as ligands. GO increased the decomposition activation energy and exothermic peak temperature of Cu-AT, while having little effect on Cu-BTO. A GO0.03-Cu-AT with 3% GO content exhibited higher density and good thermostability, and showed excellent low-energy laser ignition performance.
Article
Biochemistry & Molecular Biology
Wen-Shuai Dong, Lu Zhang, Wen-Li Cao, Zu-Jia Lu, Qamar-un-Nisa Tariq, Chao Zhang, Xiao-Wei Wu, Zong-You Li, Jian-Guo Zhang
Summary: In this study, a cation, 3,5-diamino-4H-pyrazol-4-one oxime (DAPO), with good thermal stability was proposed for the study of energetic cations. Three salts of DAPO were synthesized and their structures were verified using various analytical techniques. The thermal stability and energy properties of the salts were evaluated. The results showed that the compounds have high density, acceptable detonation performance, good thermal stability, and satisfactory sensitivity. The intermolecular interactions were also studied, revealing that DAPO is a potential cation for the design and synthesis of novel energetic materials.
Article
Chemistry, Physical
Xiaowei Wu, Yunqiu Li, Jianhua Xu, Wenshuai Dong, Jian-Guo Zhang
Summary: A comparative DFT-D study was conducted to investigate the effects of external electric field on the crystal structures, electronic properties, Hirshfeld surfaces, vibrational properties, and initial decomposition mechanisms of nitrogen-rich binary CN compounds C2N16 and CH2N8. The results revealed phase transitions at critical points of 0.006 a.u. and 0.008 a.u. for CH2N8 and C2N16, respectively, which resulted in changes in various properties of the compounds and initiated the decomposition of the tetrazole ring through the breaking of N-N single bonds. The study provides valuable insights into the external electric field-induced phase transition and initial decomposition mechanisms of nitrogen-rich binary CN compounds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Qingyi Song, Zongyou Li, Songjie Gan, Wenshuai Dong, Wei Wang, Jianguo Zhang, Qiyao Yu
Summary: Potassium-ion batteries (PIBs) are being considered as alternatives to lithium-ion batteries (LIBs) due to their rich raw materials and low cost. The development of PIBs is limited by the lack of cathode materials with high capacity, high working voltage, and excellent cycle performance. Prussian blue analogs (PBAs) are promising cathode materials with good cycle stability and rapid potassium ion diffusion rate. This article presents the development and electrochemical properties of all reported PBAs, discussing their advantages and disadvantages in terms of capacity, cycle life, voltage plateau, and cost. Various strategies and methods are proposed for the future development of PBAs and the commercial application of PIBs.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Wen-Shuai Dong, Yong Hu, Zu-jia Lu, Chao Zhang, Xiaowei Wu, Jian-Guo Zhang
Summary: The design of energetic compounds usually focuses on achieving the plane effect to obtain compounds with high density, high thermal stability, and low sensitivity. A four-ring energetic compound was efficiently designed and synthesized by a clever intramolecular cyclization strategy. The compound exhibits excellent performance with good thermal stability, mechanical sensitivity, and positive heat of formation.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Xue-Xue Zhang, Zhi-Hua Xue, Zikangping Wang, Qi-Long Yan
Summary: In this study, a microfluidic crystallization method was used to dope hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) crystals with a two-dimensional (2D) high nitrogentriaminoguanidine-glyoxalpolymer (TAGP). The resulting TAGP-doped RDX crystals (controlled qy-RDX) exhibited higher bulk density and better thermal stability. The crystal structure and thermal reactivity properties of the qy-RDX were influenced by the mixing speed of the solvent and antisolvent. The controlled qy-RDX samples showed different thermal decomposition models depending on their activation energy (E(a)).
Review
Biochemistry & Molecular Biology
Yang Liu, Yinglei Wang, Yuezhou Liu, Baodong Zhao, Weixiao Liu, Qilong Yan, Xiaolong Fu
Summary: Boron powder is a metal fuel with high calorific values, widely used in military fields. To improve its combustion efficiency, researchers have studied the ignition and combustion mechanisms of boron powder and developed surface coating modification strategies to optimize its properties. This review discusses recent studies on the ignition and combustion mechanisms of boron powder, classifies reported coating materials, and summarizes their mechanisms and characteristics.
Article
Thermodynamics
Veerabhadragouda B. Patil, Roman Svoboda, Svatopluk Zeman
Summary: The thermolysis of co-agglomerates (CACs) of nitramines with DATB and TATB increased the thermal sensitivity and led to decreased melting points. Decomposition occurred in the liquid state for RDX CACs. The activation energies correlate with stretching vibrations and confirm the influences of different interactions in CACs.
THERMOCHIMICA ACTA
(2023)
Article
Materials Science, Multidisciplinary
Chao Zhang, Xiaowei Wu, Jian-Guo Zhang
Summary: The effect of pressure on crystal structures, electronic properties, hydrogen bonds, optical properties, and mechanical features of the high-performing energetic material 1,5-diaminotetrazole-4: N-oxide was investigated by high-precision DFT-D method. The results reveal a critical point of phase transition around 8 GPa, affecting multiple properties of the crystal. As pressure increases, the band gap decreases, indicating easier electron transition. C-NH2, N-NH2, and N = O bonds potentially act as reaction channels for decomposition under high pressure. The distribution of hydrogen bonds and physicochemical properties can be modified by pressure. Mechanical property analysis shows improved rigidity, plasticity, and ductility under pressure. These results clarify the effect of pressure on energetic materials and aid in finding new crystalline phases.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Wenli Cao, Yong Hu, Ting-wei Wang, Wen-Shuai Dong, Jian-Guo Zhang
Summary: In order to explore the potential applications of nitrogen-rich heterocycle-based materials, a multifunctional ligand with a coplanar configuration was provided and a series of its corresponding energetic metal salts were prepared and characterized. The crystal structures and properties of these metal salts were analyzed, showing good thermostability and insensitivity to mechanical stimulation. The combustion energy and formation enthalpy of these salts were determined experimentally, and three new formulations exhibited promising color properties for environment-friendly pyrotechnic components.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Wen-Shuai Dong, Han Zhang, Qamar-un-Nisa Tariq, ZongYou Li, Chao Zhang, Xiaowei Wu, Qiyao Yu, ZhiMin Li, Zun-Ning Zhou, Jian-Guo Zhang
Summary: In this study, novel green primary colors pyrotechnics were synthesized using CDNP as a multifunctional raw material, leading to high-performance fireworks. The structures and properties of three energetic metal salts were characterized, revealing excellent thermal stability and low sensitivity, and producing bright characteristic flames.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Tingwei Wang, Chao Zhang, Meiqi Xu, Baolong Kuang, Zhiming Xie, Zujia Lu, Zhenxin Yi, Yan Li, Jianguo Zhang
Summary: We synthesized a novel coordination compound Cu(H(2)DAPZCA)2(ClO4)(4)center dot 5H(2)O, which exhibited higher ClO4- content, acceptable thermal stability, good mechanical sensitivity, and outstanding detonation performance. This compound also had a low energy threshold for laser initiation and could be used as both a primary and secondary explosive.
INORGANIC CHEMISTRY FRONTIERS
(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)
