Review
Chemistry, Multidisciplinary
Laurence Masson, Geoffroy Prevot
Summary: Since the discovery of graphene, researchers have been actively exploring two-dimensional materials composed of other group 14 elements, such as silicon and germanium, due to their similar electronic configuration and use in the semiconductor industry. Silicene, the silicon counterpart of graphene, has been extensively studied both theoretically and experimentally. The synthesis of silicene presents challenges as silicon does not have a layered structure like graphite. This article provides a comprehensive review of the different epitaxial systems used in synthesizing silicene and discusses its reactivity, air-stability, and transfer to a target substrate.
NANOSCALE ADVANCES
(2023)
Article
Pharmacology & Pharmacy
Sara Asghari Dilmani, Sena Koc, Demet Cakir, Menemse Gumusderelioglu
Summary: Nanofibrous polymeric matrices were developed using nanoclay, montmorillonite (MMT), and various boron (B) compounds to promote wound healing and enhance antibacterial properties. Modification of MMT with quaternary ammonium salt, tri-methyl octadecyl ammonium bromide (TMOD), and adsorption of boron compounds, boron nitride (BN), zinc borate (ZB), or phenylboronic acid (PBA) onto organomodified MMT (OMMT) resulted in the fabrication of electrospun poly (lactic acid) (PLA)-based nanofibrous PLA-OMMT/B composites. The composites exhibited antibacterial effects against gram-positive and gram-negative bacteria, and their thermal and mechanical stabilities were improved. The cytotoxic effect of the matrices on human dermal fibroblasts (NHDF) was limited, indicating their potential use as wound dressings that promote early stages of wound healing.
EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS
(2023)
Article
Nanoscience & Nanotechnology
Yi-Nuo Zhang, Guang Yang, Chunyao Niu, Yu Jia, Jian-Tao Wang
Summary: In recent years, silicon surfaces covered with rare earth metals have attracted great interest due to their promising device applications. Here, we report a systematic study on the structural stability and electronic properties of Er nanowires on the Si(001) surface using ab initio calculations. Our results show that Er atomic chains with a double-core odd-membered-ring (5-7-5) structure on the Si(001) surface are among the most stable structures at lower coverage. Total energy calculations reveal that Er atoms prefer ferromagnetic coupling with a spin moment of 2.04-2.06 ?B on Er sites derived from the 4f electrons. Electronic band structure calculations demonstrate that the odd-membered-ring (5-7-5) structure exhibits a semiconductor feature with a small indirect band gap of 0.13 eV. This study provides new insights for further exploration of self-assembled nanowires of rare-earth metals on silicon surfaces.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Inorganic & Nuclear
Tavneet Kaur, M. M. Sinha
Summary: This study conducted systematic first-principles calculations on the Cobalt based full-Heuslers Co2VX, highlighting the influence of X atom on determining the strength of hybridization of d-orbitals and ultimately affecting the half-metallic character. The inclusion of Hubbard potential demonstrated half-metallic ferromagnetism, and the three compounds are likely to exhibit the Cu2MnAl phase instead of the Hg2CuTi phase, as supported by the Site Preference Rule. The mechanical stability and bonding nature were confirmed through computed elastic constants and mechanical parameters, with positive phonon frequencies establishing dynamical stability.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Lei Chen, Quanmin Xie, Yongsheng Jia, Yingkang Yao
Summary: In this study, the potential structures of Si-containing transition-metal nitrides Ti0.5Si0.5N, Zr0.5Si0.5N and Hf0.5Si0.5N under different pressures were explored. A hexagonal phase with P6(3)/mmc symmetry was discovered and found to be stable under ambient conditions. The structural, mechanical and electronic properties of this hexagonal phase were compared with the conventional B1 structure, revealing significantly improved mechanical properties for Ti0.5Si0.5N within the hexagonal phase.
Article
Physics, Applied
Tomoya Koga, Ryo Tamaki, Xiang Meng, Yushin Numazawa, Yosuke Shimura, Nazmul Ahsan, Yoshitaka Okada, Akihiro Ishida, Hirokazu Tatsuoka
Summary: Creating vertically aligned 2D nanostructures, such as Mg2Si nanosheet bundles, from Ca atom extraction from CaSi2 microwalls grown on Si substrates via thermal annealing in a MgCl2/Mg mixed vapor has shown promise for achieving advanced electronic and optoelectronic materials. The observed Mg2Si nanosheets consist of thin Mg2Si layers, and well-defined fine-scale Mg2Si superlattice-like structures were achieved in the nanosheet bundles. Structural modification of layered crystals is a useful technique to obtain tailored properties and functionalities of the nanosheet bundles.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Tengfei Jiang, Jie Sun, Jiancai Leng
Summary: In this study, novel two-dimensional Mo2S2C2 and Mo2S2Si2 structures were theoretically designed and their stability, electronic, and mechanical properties were investigated. The results showed that both Mo2S2C2 and Mo2S2Si2 exhibited good dynamic and thermal stability, as well as excellent mechanical flexibility. They could also form p-type contact heterostructures with MoS2 and potentially be used as electrodes for MoS2-based devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Y. Pan, D. L. Pu, E. D. Yu
Summary: Cr-Si binary silicides are promising advanced functional materials widely used in semiconductors, thermoelectric, and high temperature industries. Structural, mechanical, electronic, and thermodynamic properties of Cr-Si silicides were studied using first-principles. A novel Cr2Si orthorhombic structure was predicted and different silicides showed varying properties, with Cr3Si having larger moduli but Cr2Si exhibiting better ductility and plasticity. These findings provide insight into the comprehensive properties of Cr-Si silicides and guide future improvements in their performance.
Article
Physics, Multidisciplinary
Abdul Ahad Khan, Zeshan Zada, Ali H. Reshak, Jehan Akbar, Muhammad Saqib, Muhammad Azhar Naeem, Muhammad Ismail, Sabeen Zada, G. Murtaza, Amel Laref, Muhammad M. Ramli
Summary: Our study presents a first principles investigation of the structural, electronic, and magnetic properties of ThCo2X2 (X = Si, Ge) compound. By using different potential methods, we optimize the stable ferromagnetic phase and find that ThCo2Ge2 compound exhibits stronger ferromagnetism compared to ThCo2Si2 compound.
CHINESE JOURNAL OF PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
A. Roshini, S. Cathrin Lims, S. Divya, G. Viju, K. Sugandhi, M. Selvambikai, Kaviyarasu Kasinathan, M. Jose
Summary: The impact of crystallite size and thickness on the magnetic properties of Ni-Mn thin films prepared by electrode deposition technique is reported. The structural features, surface characteristics, composition, and magnetic behavior of the films were systematically investigated using XRD, SEM, EDX mapping, and VSM techniques. The results showed that the grain size and saturation magnetization values varied with the film thickness.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Materials Science, Multidisciplinary
Yin Wang, Qingfeng Zeng, Xinke Du, Yong Gao, Bowen Yin
Summary: This study systematically investigated the structural, mechanical, and electronic properties of six novel carbon allotropes using first-principles calculations, revealing their potential to be superhard materials. The high hardness origin of these carbon allotropes was also analyzed from a structural perspective using a tiling approach.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Nan Gao, Xiaoqing Liang, Jijun Zhao, Yue Chen
Summary: The study found that the most common structural defect in monolayer TaS2 is the single S atom vacancy defect, with a formation energy below 2 eV. For grain boundaries, 4x4 and 4x8 defect rings are predicted to form more easily than 5x7. In the hydrogen evolution reaction process, the binding strengths of different defect sites are related to the p- or d-band center of the S or Ta atom.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Review
Biochemical Research Methods
R. Bhuvaneswari, V. Nagarajan, R. Chandiramouli
Summary: The recent development in group VA monolayer and few-layer materials has led to intriguing applications. This mini-review presents the latest progress in the synthesis, properties, and applications of antimonene. Additionally, the electronic properties of antimonene are influenced by its different allotropes and nanostructures, as investigated in this study. Furthermore, the report provides valuable insights into the future prospects of antimonene.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Tuan V. Vu, Huynh Phuc, Sohail Ahmad, Bui D. Hoi, Nguyen Hieu, Samah Al-Qaisi, A. Kartamyshev, Nguyen N. Hieu
Summary: In this paper, the structural, electronic, and transport properties of 1T Janus PdXO monolayers (X = S, Se, Te) were studied. It was found that the PdXO monolayers are stable and exhibit semiconducting characteristics. The spin-orbit coupling has a significant influence on the band diagram, with PdTeO becoming metallic in the presence of spin-orbit coupling. The Janus PdXO structures have high electron mobility and show potential for future nanodevices applications.
Article
Chemistry, Physical
Dengman Feng, Jian Zhu, Liang Li, Yalan Yan, Linlin Liu, Litong Huang, Shufan Jia, Chenxiao Zhao, Jiacheng Zhang, Xinyang Li, Qiang Zhou, Fangfei Li
Summary: Titanium disulfide is a promising material for various applications, but its high-quality synthesis is challenging. This study presents a straightforward one-step chemical vapor transport approach and discovers the pressure-induced phase transition behavior using high-pressure Raman spectroscopy measurements and first-principles calculations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Sangita Kumari, Ajay Chouhan, Om P. Sharma, Sherif Abdulkader Tawfik, Kevin Tran, Michelle J. S. Spencer, Suresh K. Bhargava, Sumeet Walia, Anjan Ray, Om P. Khatri
Summary: By synthesizing oxygenated WS2 nanosheets through strong acid-mediated oxidation and ultrasound-assisted exfoliation, and functionalizing them with organosilanes, a significant enhancement in lubrication properties was achieved in mineral lube base oil.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Md Ataur Rahman, Le Cai, Sherif Abdulkader Tawfik, Stuart Tucker, Alex Burton, Ganganath Perera, Michelle J. S. Spencer, Sumeet Walia, Sharath Sriram, Philipp Gutruf, Madhu Bhaskaran
Summary: The development of a nicotine sensor using vanadium dioxide (VO2) has been experimentally validated, showing effectiveness in real-time monitoring of nicotine vapor from e-cigarettes. Integration of the sensor with a battery-free near-field communication (NFC) interface enables data transmission to smart electronic devices, expanding the use of wearable electronics for monitoring hazardous elements in the environment.
Article
Chemistry, Multidisciplinary
Sherif Abdulkader Tawfik, Hang Tran, Michelle J. S. Spencer
Summary: The study investigates the crucial roles of surface oxygen in the sensitivity of ZnO nanostructures towards formaldehyde through density functional theory and ab initio molecular dynamics simulations. Surface oxygen facilitates both the presence of charge trap states and the dissociative chemisorption of formaldehyde on the surface, leading to multiple reaction products and enhanced recyclability. The research not only confirms experimental reactions, but also provides insights into the gas-surface reaction mechanism of ZnO nanostructure-based gas sensors.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Multidisciplinary
Tamar L. Greaves, Durga Dharmadana, Dilek Yalcin, Jonathan Clarke-Hannaford, Andrew J. Christofferson, Billy J. Murdoch, Qi Han, Stuart J. Brown, Cameron C. Weber, Michelle J. S. Spencer, Chris F. McConville, Calum J. Drummond, Lathe A. Jones
Summary: This study investigated the corrosive properties of protic ionic liquids on zinc and copper. It was found that the presence of carboxylate anions or alkanolammonium cations led to a cathodic shift in the corrosion potential, with a noticeable decrease in corrosion current for copper and an increase for zinc. The interactions between ionic liquids and metal surface were further explored, revealing that ethanolammonium cation had a stronger binding to the copper surface compared to ethylammonium cation, and nitrate anion was more tightly bound than formate anion.
Article
Chemistry, Multidisciplinary
Hideyuki Nakano, Daisuke Nakamura
Summary: Two-dimensional materials, which combine the advantages of individual building blocks and synergistic properties, have attracted great interest as a new paradigm in materials science. In this study, silicon-germanium nanosheets were synthesized using sonication, and their dispersibility was evaluated by comparing the solubility parameters.
Article
Chemistry, Multidisciplinary
Sultan Albarakati, Wen-Qiang Xie, Cheng Tan, Guolin Zheng, Meri Algarni, Junbo Li, James Partridge, Michelle J. S. Spencer, Lawrence Farrar, Yimin Xiong, Mingliang Tian, Xiaolin Wang, Yu-Jun Zhao, Lan Wang
Summary: This study reports electrically controllable exchange bias (EB) effects in a vdW heterostructure, FePS3-Fe5GeTe2. By applying a solid protonic gate, the EB effects can be repetitively tuned, providing significant progress for vdW heterostructure-based magnetic logic and future low-energy electronics.
Article
Energy & Fuels
Hideyuki Nakano, Keiichiro Oh-ishi, Masato Matsubara
Summary: Si anodes have been attracting attention due to their abundant sources and high theoretical capacity. However, their large volume changes during charging and discharging have hindered practical applications. This study focuses on the structural design of Si anodes and develops a material that does not expand after the Li insertion process. The fabricated Si anode shows low-volume expansion and good cycling stability, opening up new possibilities for high-capacity energy storage devices.
Article
Nanoscience & Nanotechnology
Patrick D. Taylor, Sherif Abdulkader Tawfik, Michelle J. S. Spencer
Summary: Two-dimensional ferroelectric material CuInP2S6 can form hybrid van der Waals heterostructures with 2D semiconductors, allowing tunable band gap and modulated optical and electronic properties. These heterostructures show potential for near-infrared memory devices and optoelectronics.
Article
Materials Science, Multidisciplinary
Kevin Tran, Sherif Abdulkader Tawfik, Michelle J. S. Spencer
Summary: The group-IV monochalcogenides, including GeS, GeSe, SnS, and SnSe, exhibit large piezoelectric responses and flexibility due to their orthorhombic structure. This study demonstrates that these monolayers can achieve similar strains upon charge injection, expanding or contracting depending on electron or hole injection. The strains obtained allow for the assessment of actuation stress and volumetric work density, indicating their suitability as actuation materials. SnS shows the greatest actuation stress and volumetric work density among the investigated monolayers. The electromechanical strains are examined through structural deformations and charge density distribution, and the introduction of charge affects the electronic properties of the monolayers. Furthermore, the piezoelectric response of these monolayers surpasses that of phosphorene and MoS2, with SnSe exhibiting the largest value, making it ideal for piezoelectric actuators.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Kevin Tran, Sherif Abdulkader Tawfik, Michelle J. S. Spencer
Summary: In this study, it is found that defects such as zinc and oxygen vacancies, as well as adsorbed oxygen, can restore the wurtzite structure and piezoelectric response of freestanding 2D ZnO sheets. These findings provide a methodology for screening piezoelectric properties of other materials and demonstrate that defects can be used to restore the wurtzite structure and dielectric properties of ultrathin 2D ZnO sheets for nanoscale piezoelectric devices.
ACS APPLIED NANO MATERIALS
(2023)
Review
Chemistry, Physical
Mariam Ameen, Fahad Jabbar, Dan Yang, Mehmood Irfan, Vaishnavi Krishnamurthi, Caiden J. Parker., Karma Zuraiqi, Tu C. Le, Michelle J. S. Spencer, Torben Daeneke, Ken Chiang
Summary: This article provides an overview of recent research on liquid metal alloy catalysts, including alloy synthesis, reactor design, and theoretical calculations. Different alloy synthesis methods and current reactors for liquid metal-based electrocatalytic and thermochemical processes are discussed. The application of theoretical tools, such as machine learning and computational chemistry, to further liquid metal alloy design is explored. An outlook on future research opportunities and technological challenges in liquid metal alloy catalysis is presented.
Article
Engineering, Chemical
Wei Sung Ng, Jonathan Clarke-Hannaford, Yanhua Liu, Michelle J. S. Spencer, Miao Chen
Summary: This study investigated the influence of dissolved Al3+, Ca2+, Cu2+, and Mg2+ cations on the behavior of As during the acid pressure oxidation of arsenopyrite. The results showed that these dissolved cations have a beneficial impact on the removal of As under the investigated conditions.
MINERALS ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Masataka Ohashi, Yasutomo Goto, Hideyuki Nakano
Summary: In order to achieve sustainable economic growth, it is crucial to have an efficient resource recycling system that maximizes energy and resource utilization while minimizing waste. This study demonstrates the selective recovery of platinum ions from aqueous solutions containing various coexisting ions using a two-dimensional silicon material, which can greatly contribute to stable resource supply, environmental conservation, and reduced energy consumption.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Chung Kim Nguyen, Patrick D. Taylor, Ali Zavabeti, Hamidah Alluhaybi, Samira Almalki, Xiangyang Guo, Mehmood Irfan, Mohammad Al Kobaisi, Samuel J. Ippolito, Michelle J. S. Spencer, Sivacarendran Balendhran, Ann Roberts, Torben Daeneke, Kenneth B. Crozier, Ylias Sabri, Nitu Syed
Summary: Liquid metal-based printing techniques are capable of synthesizing non-layered 2D materials and fabricating sensors, with 2D SnO2 nanosheets demonstrating excellent performance in ammonia sensing and showcasing the potential for flexible sensors.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Dale A. Osborne, Michael Breedon, Thomas Ruther, Michelle J. S. Spencer
Summary: The structural changes of functional groups have been found to affect the oxidative and reductive stability of Li salts. Highly electronegative functional groups can weaken the interaction between Li salts and Li ions, increasing the oxidative stability of anions, which is desirable for next-generation Li-ion and Li-metal batteries.
JOURNAL OF MATERIALS CHEMISTRY A
(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)
