Article
Multidisciplinary Sciences
Yao Chang, Feng An, Zhichao Chen, Zijie Luo, Yarui Zhao, Xixi Hu, Jiayue Yang, Weiqing Zhang, Guorong Wu, Daiqian Xie, Kaijun Yuan, Xueming Yang
Summary: The study reveals a new pathway to produce vibrationally excited H-2 through water photochemistry, complementing the previous understanding that vibrationally excited H-2 was mainly achieved by shock wave or far-ultraviolet fluorescence pumping. Experimental evidence from vacuum ultraviolet photodissociation of H2O shows that vibrationally excited H-2 can play a significant role in the interstellar space, indicating a need for recognition in appropriate interstellar chemistry models.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Peter J. Skrdla
Summary: Simple methodologies for predicting the particle size distribution of nanoparticle preparations based on kinetics can guide the development of new synthetic strategies. Dispersive kinetic models possess a unique advantage in linking evolving specific rate to an underlying distribution of activation energies, and can readily predict the PSD in burst nucleation scenarios. The derivation of the discussed DKMs in this work provides connections to classical mechanics and fractal dynamics from a geometrical perspective.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Chunying Wang, Yaobin Li, Lirong Zheng, Changbin Zhang, Yin Wang, Wenpo Shan, Fudong Liu, Hong He
Summary: Metal oxides are commonly used as supports in noble metal-based catalysts for formaldehyde oxidation, but this study demonstrates the successful application of activated carbon, a nonoxide support, for Pt catalysts in HCHO oxidation. The addition of alkali metal Na enhances the stability of Pt species, increases Pt dispersion, and improves the activation of chemisorbed oxygen and water, leading to direct conversion of HCHO to CO2 and H2O on the Na-Pt/AC-R catalyst. This research extends the promotional effect of alkali metals on supported Pt catalysts to a nonoxide carrier system.
Review
Chemistry, Multidisciplinary
Remi Dupuy, Stephan Thurmer, Clemens Richter, Tillmann Buttersack, Florian Trinter, Bernd Winter, Hendrik Bluhm
Summary: Photoelectron spectroscopy (PES) is a powerful tool for studying liquid-vapor interfaces and has applications in various fields. It can provide information on the arrangement and distribution of molecules and ions within the interface. PES is particularly important for atmospheric chemistry and understanding the surface properties of surfactants and ion double layers.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Thermodynamics
Longzhi Li, Yongdong Tan, Jifu Sun, Yue Zhang, Lianjie Zhang, Yue Deng, Dongqiang Cai, Zhanlong Song, Guifu Zou, Yonghui Bai
Summary: This study proposed a method of pyrolyzing forestry waste under microwave-metal interaction and found that coupling microwave and metal can enhance pyrolysis efficiency, with the number of metals inserted significantly affecting the pyrolysis behavior.
Article
Engineering, Environmental
Lu Ma, Wenqiang Gong, Qinghong Wu, Xiong Zhou, Shuaiqi Zhao, Aimal Khan, Xiaoxia Li, Aihua Xu
Summary: This study has found that manganese oxides with high oxidation states, including γ-MnOOH, α-Mn2O3, and α-MnO2, exhibited excellent performance in degrading phenols and antibiotics when combined with KMnO4. The MnO4- species formed stable complexes with Mn(III/IV) species on the surface, leading to increased oxidation potential and electron transfer reactivity. In contrast, MnO and γ-Mn3O4 with Mn(II) species reacted with KMnO4 to produce cMnO2 with low activity for phenol degradation. These findings provide insight into the development of Mn-based catalysts for organic pollutant degradation via KMnO4 activation.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Physical
Anton Makoveev, Pavel Prochazka, Azin Shahsavar, Lukas Kormos, Tomas Krajnak, Veronika Stara, Jan Cechal
Summary: Self-assembly and on-surface synthesis are important strategies for fabricating surface-confined nanostructures with atomic precision. The resulting structure is typically governed by temperature, but other external factors are rarely utilized to control the kinetics of chemical reactions and self-assembly. This study demonstrates that a low-energy electron beam can be used to steer the chemical reaction kinetics and induce the growth of molecular phases that cannot be obtained through thermal annealing.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Applied
Guang-Yu Sun, Ru-Hui Lian, Shu Zhang, Xiong Yang, Muhammad Farasat Abbas, Chao Wang, Bao-Hong Guo, Bai-Peng Song, Guan-Jun Zhang
Summary: Surface flashover in a vacuum is a destructive plasma discharge that affects various applications in electrical engineering, particle physics, and space engineering. This paper proposes and implements a continuum and kinetic simulation method as an alternative solution for flashover modeling, aiming to prevent particle noise in PIC models. A one-dimensional spatial, two-dimensional velocity kinetic simulation model is constructed and compared with existing PIC simulation and analytical predictions. The obtained kinetic simulation results are consistent and provide noise-free data for surface charge density. The proposed approach has the potential to inspire future modeling studies for flashover mechanisms and mitigation.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Ramiro Barraza, Alexander G. Sertage, Aravind B. Kajjam, Cassandra L. Ward, Jacob C. Lutter, H. Bernhard Schlegel, Matthew J. Allen
Summary: We studied the influence of amine-containing ligands on the photoredox-relevant properties of EuII for the rational design of EuII-containing catalysts for visible-light-promoted photoredox reactions. Our observations show that the degree of functionalization of amines, denticity, and macrocylic ligands affect the absorbance of EuII. Ligands with secondary amines cause a bathochromic shift of EuCl2 absorbance compared to ligands with primary or tertiary amines. Ligands with larger denticity also have a larger bathochromic shift. Additionally, macrocyclic ligands have a greater effect on the absorbance of EuCl2. We also report the photoredox reactivity of four new EuII-containing complexes. These findings are potentially important in understanding ligand properties that promote the use of EuII in visible-light-promoted photoredox catalysis.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Wanting He, Chuanshuang Chen, Yannan Liu, Alessandro Tomasino, S. Shayan Mousavi Masouleh, Jesus Valdez, Tugrul Guner, Roberto Morandotti, Audrey Moores, Gianluigi A. Botton, Yongfeng Zhou, Aycan Yurtsever, Dongling Ma
Summary: In this study, plasmonic polymeric nanoassemblies consisting of a self-assembled polymer vesicle and a gold nanoparticle were synthesized, and the hydrogen generation efficiency was increased by 8 times compared to nonplasmonic vesicles. The properties of the heterodimer were investigated at the single particle level using advanced transmission electron microscopes, including one equipped with a femtosecond pulsed laser. These findings provide guidance for designing new hybrid nanostructures for plasmon-related applications.
Article
Chemistry, Physical
Jacob Pettine, David J. Nesbitt
Summary: This article summarizes the methods for controlling the excitation and emission distributions of hot carriers in nanoplasmonic systems, including geometric design and optical control. It also emphasizes the significant influence of nanoplasmonic geometry and electric field distributions on the carrier dynamics and distributions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Applied
Janina Loffler, Mohamed Belhaj, Nenad Bundaleski, Juan J. Diaz Leon, Jonathan Thomet, Samira Frey, Christophe Ballif, Nicolas Wyrsch
Summary: Recently developed microchannel plates (MCPs) based on amorphous silicon have potential advantages over glass-based MCPs. This study quantifies the low energy electron emission-secondary emission and elastic scattering from amorphous silicon and alumina, and investigates the dependence of the emission energy distribution on primary electron energy. The results provide a comprehensive understanding of the performance of amorphous silicon-based MCP detectors and set the basis for further developments.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Sreekanta Debnath, Alexander Schaefer, Shun Ito, Dmitry Strelnikov, Rabea Schneider, Karolina A. Haupa, Manfred M. Kappes
Summary: By comparing the photophysical properties of a cation and its neutral radical, it was found that the cation exhibited efficient visible photoluminescence while the neutral species showed no emission. Additionally, electronic preresonance Raman spectra were observed for the cation, indicating a significant efficiency factor. These characteristics of the cation/neutral pair may have implications in the field of in vivo bioimaging microscopy and stimulated Raman spectroscopy.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Farhad Izadi, Eugene Arthur-Baidoo, Lisa T. Strover, Li-Juan Yu, Michelle L. Coote, Graeme Moad, Stephan Denifl
Summary: This study demonstrates that specific cleavage of the C-S bond is induced upon low-energy electron attachment, showing a high level of control over the chemical reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
V. S. Stolyarov, V. A. Sheina, D. A. Khokhlov, S. Vlaic, S. Pons, H. Aubin, R. S. Akzyanov, A. S. Vasenko, T. Menshchikova, E. Chulkov, A. A. Golubov, T. Cren, D. Roditchev
Summary: The study demonstrates the nesting-induced splitting of coherent scattering vectors in three-dimensional topological insulator Bi2Te3, which shows a unique evolution in energy. This effect becomes experimentally observable when the lifetime of quasiparticles shortens due to disorder. The amplitude of the splitting can be used to evaluate the lifetime of electrons and should be observed in any system with a well-defined scattering vector regardless of its topological properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Henrik Ostrom, Bingjie Zhang, Tiffany Vallejo, Bryn Merrill, Jeremy Huang, Jerry LaRue
Summary: Methanol decomposition on Ni(111) surfaces has been studied in the presence and absence of oxygen, revealing that both C-H and O-H bonds break to form carbon monoxide and atomic hydrogen on the surface. The presence of oxygen stabilizes the surface H atoms, leading to slightly higher desorption temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Simon T. Ranecky, G. Barratt Park, Peter C. Samartzis, Ioannis C. Giannakidis, Dirk Schwarzer, Arne Senftleben, Thomas Baumert, Tim Schaefer
Summary: In this study, chirality detection of structural isomers in a gas phase mixture was achieved using nanosecond photoelectron circular dichroism (PECD) technique.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Plant Sciences
Z. Carter Berry, Jerry Larue, Gregory Goldsmith
Summary: This study quantified the angular distribution of light from common gas exchange systems and demonstrated the use of an integrating sphere for manipulating light distributions. The integrating sphere can create light environments that more closely mimic variations in sunlight. Different proportions of diffuse light have varying effects on photosynthetic rates in different plant species.
PLANT CELL AND ENVIRONMENT
(2022)
Article
Chemistry, Physical
Kai Golibrzuch, Victoria Walpole, Anna-Maria Schoenemann, Alec M. Wodtke
Summary: Pulsed molecular beams allow high-density gas samples to be cooled and produce narrow speed distributions. This paper reports the production of pulsed H atom beams with a pulse duration of 700 ps, which were used for differential resolved inelastic H scattering experiments on a graphene surface.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Michael Schwarzer, Nils Hertl, Florian Nitz, Dmitriy Borodin, Jan Fingerhut, Theofanis N. Kitsopoulos, Alec M. Wodtke
Summary: The thermal recombinative desorption rates of HD on Pd(111) and Pd(332) were investigated, and a detailed kinetic model accurately describes the competition between recombination and diffusion processes. The obtained energy parameters provide insights into the adsorption and diffusion behaviors of hydrogen and deuterium on Pd surfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Multidisciplinary Sciences
Arnab Choudhury, Jessalyn A. A. DeVine, Shreya Sinha, Jascha A. A. Lau, Alexander Kandratsenka, Dirk Schwarzer, Peter Saalfrank, Alec M. M. Wodtke
Summary: Quantum mechanical tunnelling describes the transmission of matter waves through a barrier with height larger than the energy of the wave. It becomes important when the de Broglie wavelength of the particle exceeds the barrier thickness. In condensed-phase chemistry, there are examples where increasing mass leads to increased tunnelling rates, showing nonmonotonic mass dependence.
Review
Chemistry, Multidisciplinary
Jascha A. Lau, Varun B. Verma, Dirk Schwarzer, Alec M. Wodtke
Summary: The revolution in mid-infrared light detection based on superconducting materials provides new opportunities for applications in molecular science, with potential for sensitivity and characteristics comparable to established single-photon detectors in the UV/Vis region. This makes superconducting infrared detectors an indispensable tool in the field of physical chemistry.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Physical
Jan Fingerhut, Dmitriy Borodin, Loic Lecroart, Michael Schwarzer, Stefan Hoerandl, Alexander Kandratsenka, Daniel J. Auerbach, Alec M. Wodtke, Theofanis N. Kitsopoulos
Summary: Velocity-resolved kinetics was used to measure the thermal rate of formic acid desorption from Pd(111) surface for four isotopologues. A mass-balance-based calibration procedure was implemented to determine the branching ratio between desorption and decomposition for formic acid. The detailed balance rate model (DBRM) was used to obtain the binding energy and diffusion barrier from experimentally derived desorption rate constants, and it explained the observed kinetic isotope effects.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Kerstin Krueger, Yingqi Wang, Sophia Toedter, Felix Debbeler, Anna Matveenko, Nils Hertl, Xueyao Zhou, Bin Jiang, Hua Guo, Alec M. Wodtke, Oliver Buenermann
Summary: The Born-Oppenheimer approximation is crucial in computational chemistry, but its validity under different conditions is still a topic of interest. Scattering experiments with hydrogen atoms on various surfaces have shed light on this matter. In this study, hydrogen atom scattering from a semiconductor surface revealed two channels, with one being accurately described by the Born-Oppenheimer approximation and the other showing a higher energy transfer that was not captured in simulations.
Article
Chemistry, Physical
Leander Bromley, Pablo E. Videla, Jerry L. Cartagena-Brigantty, Victor S. Batista, Luis Velarde
Summary: In this study, the adsorption of carbaryl to hydrophilic silica surfaces was investigated using vibrational Sum Frequency Generation (vSFG) spectroscopy and atomistic simulations. The results show that carbaryl molecules readily adsorb to silica/air interfaces through hydrogen-bonding interactions with the surface silanols and silenolates. The orientation of the naphthyl aromatic ring is roughly parallel to the surface. This characterization of carbamate pesticides at silica surfaces is important for understanding their transport, stabilization, and potential degradation mechanisms in the environment.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Jiamei Quan, Rongrong Yin, Zibo Zhao, Ximei Yang, Alexander Kandratsenka, Daniel J. Auerbach, Alec M. Wodtke, Hua Guo, G. Barratt Park
Summary: We employed time-slice and velocity map ion imaging methods to investigate the dynamics of thermal N2O decomposition on Pd(110) at the quantum-state resolved level. Two reaction channels were observed: a thermal channel involving N-2 products initially trapped at surface defects, and a hyperthermal channel where N-2 is released directly to the gas phase from N2O adsorbed on bridge sites. The hyperthermal N-2 exhibited high rotational excitation and significant translational energy, with a considerable portion of the energy released during dissociation being taken up by the desorbed N-2. The characteristics of the hyperthermal channel were explained using classical trajectories on a high-dimensional potential energy surface and the sudden vector projection model.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Zibo Zhao, Yingqi Wang, Ximei Yang, Jiamei Quan, Bastian C. Krueger, Paula Stoicescu, Reed Nieman, Daniel J. Auerbach, Alec M. Wodtke, Hua Guo, G. Barratt Park
Summary: The alignment of spins is essential for the formation of two-electron chemical bonds. While it is known that changing a molecule's electronic spin state can significantly impact its reactivity in gas-phase reactions, the role of electronic spin in surface chemistry remains controversial due to the absence of definitive state-to-state experiments. This study uses an incoming/outgoing correlation ion imaging technique to perform scattering experiments and demonstrates that O(D-1) is more reactive with graphite than O(P-3), also identifying electronically nonadiabatic pathways.
Article
Engineering, Environmental
Nicholas Stavinski, Vaishali Maheshkar, Sinai Thomas, Karthik Dantu, Luis Velarde
Summary: Materials recovery facilities require new automated technologies to meet growing recycling demands. Current optical screening devices can face challenges in characterizing postconsumer plastic waste. The mid-infrared region has advantages over visible and near-infrared. This study establishes quantifiable metrics for classifying a comprehensive MIR database of plastic waste and evaluates MIR classification of black plastics and polyethylene waste for the first time using ML autoencoders.
ENVIRONMENTAL SCIENCE-ADVANCES
(2023)
Article
Chemistry, Physical
Arved C. Dorst, Friedrich Guethoff, Daniel Schauermann, Alec M. Wodtke, Daniel R. Killelea, Tim Schaefer
Summary: In this study, the researchers combined velocity map imaging (VMI) with temperature-programmed desorption (TPD) experiments to record the angular-resolved velocity distributions of recombinatively-desorbing oxygen from Rh(111). By matching the recorded distributions to the desorption temperature, they were able to assign the velocity distributions to desorption from specific surface and sub-surface states, providing insights into the recombinative desorption mechanisms and the availability of oxygen for surface-catalyzed reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yaolong Zhang, Connor L. Box, Tim Schaefer, Alexander Kandratsenka, Alec M. Wodtke, Reinhard J. Maurer, Bin Jiang
Summary: Molecular energy transfer and reactions at solid surfaces depend on the molecular orientation relative to the surface. This study investigates the stereodynamics of adiabatic and nonadiabatic energy transfer via molecular dynamics simulations of NO scattering from Au(111) surface. The results demonstrate the importance of adiabatic anisotropic interactions in steering molecules into more attractive orientations for significant energy transfer.
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)
