Article
Materials Science, Multidisciplinary
Panagiotis Gavallas, Dimitrios Savvas, George Stefanou
Summary: In this work, the mechanical behavior of graphene nanoplatelets (GNPs) with different planar defects is investigated. The stiffness of GNPs is severely reduced by vacancy defects, leading to significant variability. Inplane behavior is more susceptible to the effect of defects compared to out of plane behavior.
MECHANICS OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Zineb Benzait, Levent Trabzon
Summary: This study investigates the impact of different graphite flake sources on the size, structure, and properties of graphene oxide (GO) and reduced graphene oxide (rGO). The results show that the graphite flake size not only affects the expansion volume and final properties of GO, but also influences the presence of organosulfate impurities, defects, size distribution, and the oxidation reaction itself.
Article
Chemistry, Multidisciplinary
Noelia Rubio, Heather Au, Gabriel O. Coulter, Laure Guetaz, Gerard Gebel, Cecilia Mattevi, Milo S. P. Shaffer
Summary: The study shows that the locus of functionalisation on graphene-related materials and the progress of the reaction strongly depend on the starting feedstock. Experiments with five characteristically different graphite sources reveal an increase in grafting ratio and an improvement in grafting stoichiometry as flake radius decreases. Raman spectrum imaging indicates that grafting is directed towards flake edges.
Article
Materials Science, Multidisciplinary
B. Lesiak, G. Trykowski, J. Toth, S. Biniak, L. Kover, N. Rangam, L. Stobinski, A. Malolepszy
Summary: Graphene oxide (GO) and reduced graphene oxide (rGO) prepared using different reductants were studied to analyze the influence of reduction agents on the nanostructure and defects of the products. Different reductants led to variations in vacancy, C sp(3) defects, and hydroxyl group content, revealing the relationship between reaction mechanisms and product characteristics.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Physics, Fluids & Plasmas
Zihua Liu, Debabrata Panja, Gerard T. Barkema
Summary: The mechanical properties of graphene were studied through computer simulations and their connection to experimental results was made. The study found that graphene's area and aspect ratio exhibit diffusive behavior over short timescales, with diffusion coefficients that are related. Fluctuations in area are bounded over longer timescales, while those in aspect ratio are not. The dynamic behavior of polycrystalline graphene under external forces can also be derived from the diffusion coefficients, and the diffusion coefficients depend on the structural properties of the material.
Article
Materials Science, Multidisciplinary
Bich Ngoc Tran, Stuart C. Thickett, Vipul Agarwal, Per B. Zetterlund
Summary: Electrically conductive polymer nanocomposite films containing reduced graphene oxide were prepared using aqueous emulsion-based techniques, with a focus on the impact of the polymer matrix. The study showed that subtle changes in the nature of the polymer matrix can significantly affect the properties of nanocomposites, with lower polarity monomer combinations leading to higher electrical conductivity.
ACS APPLIED POLYMER MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
T. T. Felix, M. R. Chavez-Castillo, L. Meza-Montes
Summary: The role of vacancies and Stone-Wales defects in the mechanical properties of sandwich-like heterostructures composed of graphene and copper layers at nanoscale is studied through molecular dynamics simulations. Defects negatively affect the mechanical response during elastic deformation but can improve plastic properties. Vacancies have a stronger impact compared to Stone-Wales defects. The dependence on the graphene layer's chiralities is also investigated. The behavior is governed by the graphene response.
Review
Chemistry, Physical
Zixin Xiong, Lei Zhong, Haotian Wang, Xiaoyan Li
Summary: This review highlights the recent advances in studying the atomic structures, defects, mechanical behaviors, and properties of 2D materials. It emphasizes the influence of defects on mechanical behaviors and properties and introduces the piezoelectric and flexoelectric behaviors of specific 2D materials. Future research perspectives on the mechanical behaviors and properties of 2D materials are also discussed.
Article
Chemistry, Physical
Abdelsattar O. E. Abdelhalim, Konstantin N. Semenov, Dmitry A. Nerukh, Igor V. Murin, Dmitrii N. Maistrenko, Oleg E. Molchanov, Vladimir V. Sharoyko
Summary: This review summarizes the origins and methods of functionalization of graphene-based nanomaterials (GBN), and introduces their applications in various fields such as material development, drug delivery, and biosensing. It will be very useful for professionals in the fields of material science and nanobiomedicine.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Ivan Dmitrenko, Kamaludin Abdulvakhidov, Alexander Soldatov, Antonina Kravtsova, Zhengyou Li, Marina Sirota, Pavel Plyaka, Bashir Abdulvakhidov
Summary: This study is the first to investigate the influence of crystallite sizes and structural defects on the crystal structure and physical properties of bismuth ferrite BiFeO3 (BFO). The findings show that different pressures result in changes in crystal structure, relaxation characteristics, crystal lattice dynamics, and magnetic properties.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Sami Ramadan, Yuanzhou Zhang, Deana Kwong Hong Tsang, Olena Shaforost, Lizhou Xu, Ryan Bower, Iain E. Dunlop, Peter K. Petrov, Norbert Klein
Summary: The performance of graphene devices can be limited by defects and impurities introduced during fabrication, but using HMDS as a buffer layer during device fabrication can significantly reduce damage, improve graphene quality, and enhance device performance.
Article
Nanoscience & Nanotechnology
Tongwei Han, Jabin Dong, Xueyi Wang, Xiaoyan Zhang, Yikai Lv, Fabrizio Scarpa
Summary: The hydrogenation significantly influences the mechanical properties and failure mechanism of penta-graphene, with low hydrogenation coverage leading to plastic deformation and complete hydrogenation changing the failure mechanism to brittle fracture. The tensile and shear moduli of defective penta-graphene decrease dramatically and then increase slowly with increasing hydrogenation coverage, while tensile and shear strain increases almost monotonically with rising hydrogenation coverage. Complete hydrogenation can result in large enhancement of tensile and shear elastic stress limit and strain.
Article
Chemistry, Multidisciplinary
Weitao Su, Ali Esfandiar, Ophelie Lancry, Jiaqi Shao, Naresh Kumar, Marc Chaigneau
Summary: This study investigates graphene nanoribbons (GNRs) fabricated via electron beam lithography using tip-enhanced Raman spectroscopy (TERS) with a spatial resolution of 5 nm under ambient conditions. High-resolution TERS imaging reveals structurally modified 5-10 nm strips of disordered graphene at the edge of the GNRs, as well as the presence of nanoscale organic contaminants. These findings pave the way for nanoscale chemical and structural characterization of graphene-based devices using TERS.
CHEMICAL COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Zhong-Xiang Xie, Xue-Kun Chen, Xia Yu, Yuan-Xiang Deng, Yong Zhang, Wu-Xing Zhou, Pin-Zhen Jia
Summary: Intrinsic thermoelectric properties in biphenylene nanoribbons (BNRs) and the effect of lattice defects were investigated. A comparative analysis was performed between BNRs and graphene nanoribbons (GNRs). Results showed that BNRs exhibited better thermoelectric properties than GNRs due to their lower phonon thermal conductance, despite having a lower Seebeck coefficient. It was also found that lattice defects enhanced the maximum ZT in both armchair BNRs (ABNRs) and zigzag BNRs (ZGNRs), with the enhancement being more significant in defective ZBNRs. The improvement in ZTmax was attributed to the reduction of phonon thermal conductance caused by strong backscattering from localized phonon states around the lattice defects.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
M. M. Atta, Eman O. Taha, A. M. Abdelreheem
Summary: In this study, polyvinyl alcohol/starch/graphene oxide nanocomposites containing glycerol were prepared using nitrogen plasma irradiation. It was found that irradiation for 30 minutes resulted in the best crosslinking density and interface compatibility, as well as improved thermal stability and dynamic mechanical properties. The effects of plasma irradiation on the nanocomposites' storage modulus and loss modulus were also studied, showing dependencies on temperature and frequency.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Chemistry, Multidisciplinary
Paul Geerlings, Frank De Proft
Summary: The necessity of incorporating new external variables in the context of conceptual DFT (CDFT) is discussed. Electric and magnetic fields, mechanical forces, and confinement are proposed as valuable new variables. The study shows that these new variables are important for understanding chemical phenomena under different conditions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Bert M. M. Weckhuysen, Monica Calatayud, Frank De Proft
Summary: This paper investigates the adsorption behavior of single late transition metals on a defect-free anatase surface using periodic density functional theory calculations. The results reveal that the interaction strength between the transition metals and the support can be attributed to electron transfer, s-d orbital hybridization effects, or a synergistic effect between both factors. Palladium shows deviating adsorption behavior, which is likely associated with the lower dissociation enthalpy of the Pd-O bond. The reactivity of these systems is evaluated using the Fermi weighted density of states approach, and a model is proposed to predict the adsorption strength of CO on anatase-supported d-metal atoms.
Article
Chemistry, Organic
Javier E. Alfonso-Ramos, Ruben Van Lommel, David Hernandez-Castillo, Frank De Proft, Roy Gonzalez-Aleman, Erik V. Van der Eycken, Gerardo M. Ojeda-Carralero
Summary: 3-Dipolar cycloadditions are commonly used to form five-membered heterocycles, but the cycloadditions involving acyl-isocyanide ylides have not been well explored by the chemical community. In this study, we investigated the mechanistic features of the reaction between acyl-isocyanide ylides and dipolarophiles using density functional theory calculations. We explained the experimental results and predicted opposite regioselectivity for electron-poor and electron-rich dipolarophiles. This study provides insights for the design of new cycloaddition reactions based on the acyl-isocyanide ylides motif.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Mercedes Alonso, Frank De Proft, Tom Bettens, Paul Geerlings
Summary: Anti-Felkin-Anh diastereoselectivity can be achieved by stretching the ketone with a mechanical pulling force. A mechanochemical Felkin-Anh model is proposed based on the distance between the pulling points. The model is validated by density functional theory calculations and the risk of bond rupture is minimized.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Ana V. Cunha, Remco W. A. Havenith, Jari van Gog, Freija De Vleeschouwer, Frank De Proft, Wouter Herrebout
Summary: In this study, the interaction between the halogen atom X and the aromatic ring in the halogen bond complexes CF(3)Xmiddot middot middot Y and C(2)F(3)Xmiddot middot middot Y (with Y = furan, thiophene, selenophene and X = Cl, Br, I) was investigated using DFT and CCSD(T) methods. It was found that the interaction with the pi-bonds in a perpendicular orientation is stronger than the interaction with the in-plane lone pairs of the heteroatom of the aromatic cycle. The interaction energy is dominated by electrostatic, orbital, and dispersion interactions, and the strength of the interaction follows the trend Cl < Br < I.
Article
Chemistry, Multidisciplinary
Stephen E. Brown, Ioanna Mantaloufa, Ryan T. Andrews, Thomas J. Barnes, Martin R. Lees, Frank De Proft, Ana V. Cunha, Sebastian D. Pike
Summary: The molecular titanium-oxo cluster [Ti6O6((OPr)-Pr-i)(6)((O2CBu)-Bu-t)(6)] (1) can be activated by UV light to produce a mixed valent (photoreduced) Ti (iii/iv) cluster, along with alcohol and ketone organic products. Mechanistic studies show a two-electron mechanism utilizing the cluster structure for multielectron reactions. The photoreduced products [Ti6O6((OPr)-Pr-i)(4)((O2CBu)-Bu-t)(6)(sol)(2)] can be isolated and characterized, and undergo onward oxidation under air. The redox reactivity described is only possible in a cluster with multiple Ti sites.
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
Biochemistry & Molecular Biology
Lise Vermeersch, Frank De Proft, Vicky Faulkner, Freija De Vleeschouwer
Summary: This study analyzed the governing factors in Lewis acid and non-covalent catalysis of three types of Diels-Alder reactions. The stability of the non-covalent interaction donor-dienophile complex was found to significantly reduce the activation energy. Orbital interactions were shown to be the main driver for catalysis, with electrostatic interactions dominating.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin, Mesfin Haile Mamme, Masanobu Nakayama
Summary: Rechargeable batteries are essential in the transition from fossil fuels to renewable energy. Solid-state sodium ion batteries are a promising alternative to lithium-based batteries, offering improvement in safety, lifespan, sustainability, and price. The chemical stability of Na3PS4 solid-state electrolyte with sodium metal electrode has been investigated, providing new design principles for optimizing solid-state electrolytes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Ramon Alain Miranda-Quintana, Alberto Vela, Frank De Proft, Marco Martinez Gonzalez, Jose L. Gazquez
Summary: The hard/soft acid/base (HSAB) principle is fundamental to understanding chemical reactivity preferences. However, the local HSAB principle often fails in making accurate predictions for regioselectivity preferences. By considering both the charge transferred between reacting centers and the charge reorganization within non-reacting parts of the molecule, we propose different reorganization models and corresponding regioselectivity rules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings, Frank De Proft
Summary: Mechanochemistry has undergone a renaissance in recent years, with a remarkable interplay between theory and experiment at the molecular level. Quantum mechanochemistry has incorporated various quantum-chemical methods to investigate the impact of external mechanical forces on molecular properties. This contribution provides an overview of recent work on quantum mechanochemistry, covering fundamental topics on reactivity descriptors and applied topics on molecular force probes and stereoselectivity tuning.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
J. Eeckhoudt, T. Bettens, P. Geerlings, R. Cammi, B. Chen, M. Alonso, F. De Proft
Summary: High pressure chemistry offers possibilities for controlling chemical reactivity, developing new materials, and fine-tuning chemical properties. However, the focus has primarily been on volume changes and thermodynamics, neglecting the electronic effects at the molecular scale. This study combines the DFT framework with the XP-PCM method to analyze the effects of high pressure on chemical properties. The results reveal the relationship between pressure and various properties, such as ionization potential, electron affinity, electronegativity, chemical hardness, softness, and electron density. The findings provide insights into the periodic trends and correlations between these properties under pressure.
Article
Chemistry, Physical
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Gorling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jorgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Francois Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang
Summary: This paper provides an informal review and discussion on the history, present status, and future of density-functional theory (DFT) by 70 workers in the field. The format of a roundtable discussion allowed participants to express their views through 302 individual contributions to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper offers a comprehensive snapshot of DFT in 2022.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shahriar N. Khan, Alexa Griffith, Frank De Proft, Evangelos Miliordos, Remco W. A. Havenith, Dmytro Bykov, Ana Cunha
Summary: Using theoretical methods, we investigated the substrate binding and activation in the active site of the dissimilatory sulfite reductase enzyme. We found that electrostatic interactions and the presence of [Fe4S4] cluster play important roles in the reaction. The results provide insight into the reactivity of the enzyme and lay the foundation for further mechanistic studies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Robin Francotte, Tom J. P. Irons, Andrew M. Teale, Frank de Proft, Paul Geerlings
Summary: This study proposes an extension of conceptual DFT to include the influence of an external magnetic field. The behavior of main group atoms under different magnetic field strengths is analyzed, and it is discovered that the periodicity of atomic properties changes in the presence of a strong magnetic field.
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)