Article
Nanoscience & Nanotechnology
Jin-Gyu Bae, Ju-Hyeon Lee, Min Sung Kim, Byung Gon Kim, Hyeon Jeong Lee, Ji Hoon Lee
Summary: A molten salt synthesis method was used to produce sphere-like single-crystal magnesium-doped LiCoO2. The lattice strain was effectively alleviated, and the phase transition was suppressed by both the particle shape and Mg doping. The preference for Mg doping in the Co site rather than the Li site in the LCO framework was systematically revealed.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Amymarie K. Bartholomew, Rebecca A. Musgrave, Kevin J. Anderton, Cristin E. Juda, Yuyang Dong, Wei Bu, Su-Yin Wang, Yu-Sheng Chen, Theodore A. Betley
Summary: The study identified the relationship between structural and redox isomerism in two structurally isomeric trichromium imides, revealing different oxidation patterns between the two isomers. Multiple-wavelength anomalous diffraction (MAD) was used to determine the redox distribution, showing complete localization, partial localization, and complete delocalization of oxidation depending on the structural motifs present in each [Cr-3] complex.
Article
Chemistry, Physical
Luis Kitsu Iglesias, Emma N. Antonio, Tristan D. Martinez, Liang Zhang, Zengqing Zhuo, Steven J. Weigand, Jinghua Guo, Michael F. Toney
Summary: This study elucidates the mechanism of sodium storage in hard carbon anodes and provides insights into the preferred pore sizes, extent of pore filling, and the influence of defect concentration. It is observed that sodium in larger pores exhibits increased pseudo-metallic sodium character, and higher pyrolysis temperatures enhance the capacity of sodium stored in the pores. Additionally, sodium intercalation between graphene layers occurs simultaneously with pore filling in the plateau region. The findings highlight strategies to design superior hard carbon anodes for sodium-ion batteries.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Mateusz Jan Zuba, Antonin Grenier, Zachary Lebens-Higgins, Galo J. Paez Fajardo, Yixuan Li, Yang Ha, Hui Zhou, M. Stanley Whittingham, Wanli Yang, Ying Shirley Meng, Karena W. Chapman, Louis F. J. Piper
Summary: Comparing LR-NMC compounds with a model Mn7+ system KMnO4, it was found that beam-induced Mn reduction can be observed in KMnO4, but negligible evidence for Mn oxidation was observed in LR-NMC, indicating a more reduced TM environment.
ACS ENERGY LETTERS
(2021)
Review
Chemistry, Multidisciplinary
Joshua J. Zak, Seong Shik Kim, Forrest A. L. Laskowski, Kimberly A. See
Summary: Secondary Li-ion batteries have played a crucial role in portable electronics and electrification of transportation. To improve their storage capacity, researchers have been exploring the concept of anion redox. In this perspective, the contribution of anions in various charge compensation mechanisms is examined, with a focus on the redox of S. The study highlights the structural effects and intermediate anion contribution to redox, as well as the hybrid intercalation- and conversion-type structural mechanism.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
S. Kanthal, P. Manna, Md A. Ahmed, A. Banerjee, S. Adhikary, S. Kanungo, A. K. Yadav, S. N. Jha, D. Bhattacharyya, S. Bandyopadhyay
Summary: The study demonstrated that doping rare earth (RE)-Nd based cuprate francisite with cobalt significantly enhances magnetic properties, including magnetic hysteresis and magnetic field induced metamagnetic transition. First principle theoretical calculations and local structural studies help explain these phenomena and detect unexpected trends in magnetism with increasing cobalt doping.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Ziyi Chen, Andrew G. Walsh, Xiao Wei, Manzhou Zhu, Peng Zhang
Summary: This study investigates the electronic properties of Ag-25(SR)(18) and Au-25(SR)(18) and develops a unique method to analyze the charge transfer behavior of nanoclusters. Experimental X-ray spectroscopy is used to demonstrate the bonding properties of silver nanoclusters, with the staple motif shown to have a significant impact on their electronic properties. The effective X-ray analysis techniques developed here provide new opportunities for the site-specific study of other nanoclusters.
Article
Chemistry, Physical
Zhengyan Lun, Bin Ouyang, Deok-Hwang Kwon, Yang Ha, Emily E. Foley, Tzu-Yang Huang, Zijian Cai, Hyunchul Kim, Mahalingam Balasubramanian, Yingzhi Sun, Jianping Huang, Yaosen Tian, Haegyeom Kim, Bryan D. McCloskey, Wanli Yang, Raphaele J. Clement, Huiwen Ji, Gerbrand Ceder
Summary: High-entropy ceramics are solid solutions with compositional flexibility and wide applicability, showing substantial performance improvement in lithium-ion battery cathodes. The high-entropy concept leads to enhancements in energy density and rate capability, especially in cation-disordered rocksalt-type cathodes. High-entropy materials have the potential for various applications and the design of high-entropy solid solutions in the DRX space can further enhance performance in battery electrodes.
Article
Chemistry, Physical
Wei Jiang, Xinxin Zhu, Renzhi Huang, Shu Zhao, Xinming Fan, Min Ling, Chengdu Liang, Liguang Wang
Summary: This study investigates the correlation between electrode microstructure and electrochemical behaviors through different electrode designs. It reveals a positive correlation between particle size and mass fraction in electrode design. Well interconnected active particles and solid electrolytes construct highly percolated ionic/electronic transfer networks, which determine the overall electrochemical properties.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Francesco Paparoni, Emin Mijit, Hamideh Darjazi, Francesco Nobili, Andrea Zitolo, Andrea Di Cicco, Rahul Parmar, Roberto Gunnella, S. Javad Rezvani
Summary: The protective coating of alumina has been proven to improve the performance efficiency of LiMn2O4 cathodes in battery devices. The mechanism of the coating's effect on electrode performance improvement is still unclear. This study investigates the effects of alumina coating on the structural dynamics of active materials and the solid electrolyte interface. It is demonstrated that the coating successfully inhibits Mn3+ disproportionation and degradation of the active material.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Pengfei Yu, Yujian Xia, Xuefei Feng, Shun Zheng, Guoxi Ren, Nian Zhang, Xiaosong Liu, Cheng Chen, Xiangxin Guo
Summary: The reaction mechanism of Li+ intercalation into Mo6S8 was studied using in-situ tender X-ray absorption spectroscopy in the viewpoint of local structure. It was found that the discharge and charge processes exhibit asymmetry in the reaction path, and the regions of two-phase transition reactions were identified. These results provide insights into the phase transitions of Mo6S8. Additionally, itXAS is demonstrated as a powerful tool for studying the reaction mechanism of Mo6S8.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Soyeong Yun, Shoaib Muhammad, Jinhyuk Choi, Wontae Lee, Junwoo Yu, Hayeon Lee, Yongjae Lee, Won-Sub Yoon
Summary: In this study, Li2Ir0.75Sn0.25O3 material was synthesized and the highly reversible structural changes and cation migration were achieved through biphasic reaction, resulting in improved cycle performance and structural stability.
ACS ENERGY LETTERS
(2022)
Article
Chemistry, Physical
Yanchang Wang, Kentaro Yamamoto, Yoshihiro Tsujimoto, Toshiyuki Matsunaga, Datong Zhang, Zulai Cao, Koji Nakanishi, Tomoki Uchiyama, Toshiki Watanabe, Tsuyoshi Takami, Hidenori Miki, Hideki Iba, Kazuhiko Maeda, Hiroshi Kageyama, Yoshiharu Uchimoto
Summary: All-solid-state fluoride-ion batteries offer high specific capacities, and Ruddlesden-Popper-type perovskite-related compounds serve as promising cathode materials due to reversible fluoride-ion (de)intercalations with low volume expansion. In this study, chemically fluorinated Ruddlesden-Popper compounds were synthesized and compared, revealing that oxygen substitution with fluorine in the apical sites can suppress phase transitions and improve power density.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Soyeong Yun, Shoaib Muhammad, Jinhyuk Choi, Wontae Lee, Junwoo Yu, Hayeon Lee, Yongjae Lee, Won-Sub Yoon
Summary: The study synthesized a Li2IrO3 material substituting Sn for Ir, resulting in improved cycle performance and structural stability in Li2Ir0.75Sn0.25O3. Highly reversible structural changes, including the O3' phase, due to biphasic reaction were observed. The reversible cation migration of Sn prevented structural collapse, leading to enhanced cycle performance, providing insights for designing high-energy cathode materials.
ACS ENERGY LETTERS
(2022)
Article
Chemistry, Analytical
Maximilian L. Hupfer, Felix Herrmann-Westendorf, Benjamin Dietzek, Martin Presselt
Summary: Photothermal deflection spectroscopy (PDS) shows potential in studying the self-assembly of dye monolayers in situ by yielding UV-vis absorptance spectra of SAMs, unaffected by scattering, for deduction of supramolecular interactions.
Article
Nanoscience & Nanotechnology
Jonathan H. Ma, Craig Needham, Han Wang, Andrew Neureuther, David Prendergast, Patrick Naulleau
Summary: This study used density functional theory to investigate the radiation exposure chemistry in organotin-oxo systems induced by extreme ultraviolet (EUV). The results revealed that tin-carbon bond cleavage can be triggered by either electron attachment or ionization, explaining the EUV sensitivity advantage of metal oxide systems. The study also found that the ionization and electron attachment reactions differ for tin atoms at different parts of the molecule, and this selectivity is determined by local coordination chemistry rather than the macro geometry of the molecule.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Oncology
Eunju Choi, Heather Becker, Soojeong Kim
Summary: Adolescents and young adults (AYAs) face significant challenges in achieving developmental milestones due to cancer diagnosis and treatment. Various types of psychosocial support have been studied to help AYAs cope with cancer and improve well-being. However, AYAs with cancer are often treated as a homogeneous group, despite differences in their developmental stages.
Article
Nanoscience & Nanotechnology
Huai Qin Fu, Junxian Liu, Nicholas M. Bedford, Yun Wang, Joshua Wright, Peng Fei Liu, Chun Fang Wen, Liang Wang, Huajie Yin, Dongchen Qi, Porun Liu, Hua Gui Yang, Huijun Zhao
Summary: This study demonstrates that operando synthesis can enhance the stability of electrocatalysts for CO2 conversion to formate. By converting BiOCl into Cl-containing subcarbonate under operando conditions, the synthesized catalyst exhibits improved stability and higher formate yield compared to pure Bi2O2CO3.
NANO-MICRO LETTERS
(2022)
Article
Chemistry, Physical
William Hadinata Lie, Yang Yuwei, Jodie A. Yuwono, Constantine Tsounis, Muhammad Zubair, Joshua Wright, Lars Thomsen, Priyank Kumar, Nicholas Bedford
Summary: Several transition metal oxides and hydroxides have shown promising electrocatalytic activity for the oxidation of 5-hydroxymethyl furfural (HMF), an important biomass-derived compound. However, little is known about the factors influencing the reactivity and selectivity of these materials for HMF electrooxidation (HMFOR). In this study, Co, Ni and Cu-based Prussian blue analogue (PBA) electrocatalysts were investigated to understand their intrinsic electronic contributions to HMFOR activity. Cu-phase PBAs exhibited the highest faradaic efficiency for generating 2,5-furandicarboxylic acid (FDCA) during HMF oxidation. The presence of nucleophilic OH* species on the electrocatalyst's surface was identified as an important factor affecting the activity and selectivity towards FDCA. These findings provide insights into the design of high-performance HMFOR catalysts without relying on catalysts with high oxygen evolution reaction (OER) activity.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Tianyi Yu, Xubo Luo, David Prendergast, Glenn L. Butterfoss, Behzad Rad, Nitash P. Balsara, Ronald N. Zuckermann, Xi Jiang
Summary: The precise engineering of synthetic polymers with the same structural accuracy as biomacromolecules is crucial for the de novo design of robust nanomaterials with biomimetic function. Peptoids, a controllable bio-inspired polymer family, have the ability to assemble into various functional, crystalline nanostructures across different sequences. Through cryo-TEM 3D reconstruction, the conformation of an individual polymer chain within a peptoid nanofiber lattice is directly visualized, providing atomic-level details of the molecular structure. The findings reveal the role of packing interactions in determining the local chain ordering and long-range order in peptoid lattices, and demonstrate the potential to modulate lattice stability and nanoscale morphology through the addition of small molecules, thus accelerating the design of functional nanostructures.
Article
Polymer Science
Xi Jiang, Morgan Seidler, Glenn L. Butterfoss, Xubo Luo, Tianyi Yu, Sunting Xuan, David Prendergast, Ronald N. Zuckermann, Nitash P. Balsara
Summary: Amphiphilic molecules in aqueous solutions can form molecularly thin nanosheets. This study examines the atomic-scale structure of crystalline nanosheets formed by amphiphilic polypeptoids using cryogenic electron microscopy. The analysis reveals atomic-scale corrugations in the nanosheet, resulting in a doubling of the unit cell dimension. This work provides an alternative interpretation for observed angstrom X-ray diffraction peaks in polypeptoid crystals.
Article
Women's Studies
Soojeong Kim, Eunju Choi, Jane Dimmitt Champion
Summary: Technology-facilitated sexual violence (TFSV) is a new form of gender-based violence with limited understanding of its circumstances and health outcomes. This qualitative study analyzed postings from an anonymous Korean website where women freely posted messages seeking help and expressing concerns about TFSV. Victims faced unresolved problems that caused difficulties in their daily lives, leading to job loss or social relationship breakdown. They reported mental health issues including suicidal thoughts, anxiety, frustration, sleep disorders, and depression. The results emphasize the importance of research, intervention, and political action.
VIOLENCE AGAINST WOMEN
(2023)
Article
Nursing
Soojeong Kim, Insuk Lee, Mihyong Lee, Jane Dimmitt Champion
Summary: This study analyzes the effectiveness and challenges faced by AUD peer supporters in South Korea, finding that peer supporters establish appropriate relationships with patients and families and increase patients' engagement in treatment programs and use of outpatient treatment.
INTERNATIONAL JOURNAL OF MENTAL HEALTH NURSING
(2023)
Article
Nursing
Soojeong Kim, Sihyun Park, Jane D. Champion
Summary: This study examined the link between male-to-female violence and controlling behaviors of male partners, as well as the moderating effect of attachment style in South Korea. National data from 2,000 unmarried Korean men was used. The results showed that controlling behaviors were positively associated with psychological violence and negatively associated with physical violence, with no association found for sexual violence. Anxious attachment moderated the relationship between control and psychological abuse, while avoidant attachment acted as a quasi and pure moderator for the associations between control and physical and sexual violence, respectively.
ISSUES IN MENTAL HEALTH NURSING
(2023)
Article
Chemistry, Physical
Fabrice Roncoroni, Ana Sanz-Matias, Siddharth Sundararaman, David Prendergast
Summary: Molecular dynamics simulations generate a large amount of data but often lack effective interpretation methods. We propose a method combining dimensionality reduction (UMAP) and unsupervised hierarchical clustering (HDBSCAN) to quantitatively characterize the coordination environment in MD data. By focusing on local coordination and using alignment or shape-matching algorithms, we classify molecular formulas into distinct structural isomer families, successfully mapping the multiple coordination environments present in the MD data. This method is applied to reveal details of cation coordination in electrolytes based on molecular liquids.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Education & Educational Research
Sujin Kim, Michelle Hood, Peter A. Creed, Debra Bath
Summary: Although young people have various career values, the integration of traditional and protean values remains unclear. Through interviews and analysis of young university students in Australia, we found that freedom/autonomy and fit to self were dominant in protean career themes, while there was a strong desire for job security in traditional careers. These findings contribute to theory development in the field of career development and can assist university career counselors.
INTERNATIONAL JOURNAL FOR EDUCATIONAL AND VOCATIONAL GUIDANCE
(2023)
Article
Materials Science, Multidisciplinary
Subhayan Roychoudhury, David Prendergast
Summary: X-ray absorption spectroscopy (XAS) is a valuable tool for studying the electronic structure and properties of materials. A first-principles approach called many-body XAS (MBXAS) has shown promises in evaluating the transition amplitudes in XAS. In this article, the authors propose a reformulation of the MBXAS approach using a transition operator expressed in the basis of core-excited state KS orbitals, which offers practical and conceptual advantages. The reformulated approach also allows for comparisons with single-particle approximations and provides insights into the relaxation of the valence occupied subspace induced by core excitation.
Article
Materials Science, Multidisciplinary
Subhayan Roychoudhury, David Prendergast
Summary: Resonant inelastic x-ray scattering (RIXS) is a detailed, complex, and information-rich experimental technique used in the investigation of electronic structure. This study introduces a computational framework for simulation and analysis of RIXS spectra. The framework is shown to accurately model different regions of the RIXS spectrum and provide physical insight. The importance of including electron-hole interactions outside the core region is explored.
Article
Materials Science, Multidisciplinary
Subhayan Roychoudhury, Leonardo A. Cunha, Martin Head-Gordon, David Prendergast
Summary: Accurate simulation of electronic excitations and deexcitations is crucial for spectroscopic experiments and theoretical verification. This study compares different approaches and proposes a efficient method called many-body x-ray emission spectroscopy (MBXES) for accurately computing oscillator strengths with lower computational expense.
Article
Chemistry, Physical
Forrest P. Hyler, Brian A. Wuille Bille, Jessica C. Ortiz-Rodriguez, Ana Sanz-Matias, Subhayan Roychoudhury, Joseph T. Perryman, Christopher J. Patridge, Nicholas R. Singstock, Charles B. Musgrave, David Prendergast, Jesus M. Velazquez
Summary: The electronic structure and local coordination of binary and ternary Chevrel Phases were investigated. The effect of compositional and structural modification on the electronic structure was quantified, and the expansion, contraction, and anisotropy of Mo-6 clusters in the Chevrel Phase frameworks were analyzed. The results showed that metal-to-cluster charge transfer upon intercalation is dominated by the chalcogen acceptors, highlighting the importance of chalcogen compositions in the electronic and local structure of Chevrel Phases.
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)