Article
Physics, Multidisciplinary
Zhao-Yong Jiao, Yi-Ran Wang, Yong-Liang Guo, Shu-Hong Ma
Summary: The study reveals that the h-BN/BC3 heterostructure exhibits good stability and stiffness, with external electric fields and strains affecting its electronic and optical properties. Applying compressive strain results in an apparent redshift in the optical property of the hybrid structure.
Article
Chemistry, Physical
Arnab Ghosh, Himanshu Saini, Arijit Sarkar, Puspendu Guha, Aneeya K. Samantara, Ranjit Thapa, Suman Mandal, Ajoy Mandal, J. N. Behera, Samit K. Ray, Dipak K. Goswami
Summary: Graphitic carbon nitride (g-C3N4) has emerged as a potential alternative in photocatalysis, with studies showing the ability to modulate its optical/electronic properties through nitrogen-vacancy and hydrogen substitution. Different variants of g-C3N4 samples demonstrated specific characteristics, such as high photoluminescence and smaller bandgap, leading to applications in light-emitting devices and efficient broadband photodetection. The heterojunction devices showed improved performance due to reduced carrier recombinations and broadened absorption regime.
APPLIED SURFACE SCIENCE
(2021)
Review
Engineering, Multidisciplinary
Roman Ostrowski, Artur Cywinsli, Marek Strzelec
Summary: This paper explores the methods for acquiring, analyzing, and processing optical signals in order to recognize and counteract threats on the modern battlefield. It demonstrates that only spectral and temporal parameters can be used in transforming optical signals into signatures, and that comparing emission time parameters for UV signatures and signal amplitudes for IR signatures can quickly identify events.
DEFENCE TECHNOLOGY
(2021)
Article
Spectroscopy
Rui Yang, Mengtao Sun
Summary: This paper theoretically investigates the electronic and optical properties of monolayer borophene, including electronic energy band, density of states, dielectric function, absorption spectra, and charge distribution. The results confirm the stability of four types of monolayer borophene structures and reveal the visible and near infrared optical anisotropy of 2D borophene. These findings provide a reliable theoretical basis for the application of monolayer borophene in optoelectronic devices.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Engineering, Electrical & Electronic
Konstantina Iordanidou, Clas Persson
Summary: In this study, the fundamental properties of crystalline InGaZnO4 were analyzed, identifying the most stable Ga/Zn atomic distribution patterns and revealing its characteristics as an indirect band-gap semiconductor. The material exhibits good electron mobility and suppressed hole mobility, resulting in lower power consumption in future InGaZnO4-based transistors.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Multidisciplinary
Regina Freier, Eric Aragon, Radoslaw Pluta, Pau Martin-Malpartida, Lidia Ruiz, Miriam Condeminas, Cayetano Gonzalez, Maria J. Macias
Summary: Thioredoxins (Trxs) are ubiquitous enzymes that regulate the redox state in cells. In Drosophila, there are two germline-specific Trxs, Deadhead (Dhd) and thioredoxin T (TrxT), that have unique structural features which may guide future research on embryo development and redox homeostasis in fruit flies. These structures could also potentially be utilized for designing small-molecular binders to modulate native redox homeostasis and control plagues in Schizophora species.
Article
Chemistry, Physical
Kourosh Rahimi, Alireza Z. Moshfegh
Summary: The vdW heterostructure of hg-C3N4/g-ZnO has the potential to be a solar-driven photocatalyst for water-splitting reaction with reduced electron-hole recombination rate. By applying external perpendicular electric fields and biaxial strains, band alignment, bandgap energy, and transition type can be tuned to optimize efficiency for water-splitting photocatalysis.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Memoona Mehmood, Muhammad Nasir Rasul, Altaf Hussain, Muhammad Amir Rafiq, Muhammad Nadeem Khan, Faisal Iqbal
Summary: The crystal structure, electronic, bonding, and optical properties of monoclinic and trigonal phases of LiBaPO4 compound were investigated using density functional theory. The study revealed differences in the properties of the two phases, with the P-O bond showing the highest strength. Optical properties suggest that the trigonal phase may be suitable for photovoltaic applications.
Article
Chemistry, Physical
Nohayla Regragui, Meryem Ziati, Amina Boubekraoui, Hamid Ez-Zahraouy
Summary: The effects of selenium and tellurium substitution on the structural, electronic, optical, and thermoelectric properties of FeS2 compound are investigated. The band gap is significantly reduced from 1.058 eV to 0.215 eV after substitution, and the absorption ability is improved. The findings suggest that substitution is a promising technique for enhancing the performance of thermoelectric devices.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Hazem Abu-Farsakh, Banat Gul, Muhammad Salman Khan
Summary: CdTe is investigated for its potential in efficient and stable solar cell production. The electronic, optical, and thermoelectric properties of different structural phases of CdTe were studied using density functional theory. The band structures varied among the phases, with some exhibiting direct band gaps and others showing indirect band gaps. The hybridization of Te-p and Cd-s bands was observed in the valence region. The dielectric function showed a slight decrease in the real component and an increase in the imaginary component with increasing photonic energy. The (5-phase exhibited higher reflectivity and showed potential for protecting against high energy radiations. The computed band gaps were inversely related to the refractive index, and the thermoelectric parameters indicated the potential use of these phases in thermoelectric devices.
Article
Multidisciplinary Sciences
C. Dominguez Conde, C. Xu, L. B. Jarvis, D. B. Rainbow, S. B. Wells, T. Gomes, S. K. Howlett, O. Suchanek, K. Polanski, H. W. King, L. Mamanova, N. Huang, P. A. Szabo, L. Richardson, L. Bolt, E. S. Fasouli, K. T. Mahbubani, M. Prete, L. Tuck, N. Richoz, Z. K. Tuong, L. Campos, H. S. Mousa, E. J. Needham, S. Pritchard, T. Li, R. Elmentaite, J. Park, E. Rahmani, D. Chen, D. K. Menon, O. A. Bayraktar, L. K. James, K. B. Meyer, N. Yosef, M. R. Clatworthy, P. A. Sims, D. L. Farber, K. Saeb-Parsy, J. L. Jones, S. A. Teichmann
Summary: This study investigated immune cells in 16 human tissues using single-cell RNA sequencing and VDJ sequencing, revealing the distribution of finely phenotyped immune cell types across tissues and uncovering tissue-specific features and clonal architecture of T and B cells.
Article
Biochemistry & Molecular Biology
Robert C. Monsen, Srinivas Chakravarthy, William L. Dean, Jonathan B. Chaires, John O. Trent
Summary: The study used an integrated structural biology approach to characterize the structure of telomeric overhang, revealing that single-stranded sequences fold into multimeric structures with a maximum number of G4 units. The flexibility of these structures was investigated through molecular dynamics simulations, identifying unique sites for drug targeting.
NUCLEIC ACIDS RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
S. P. Sun, Y. R. Wang, S. Gu, B. Wang, J. H. Sun, Y. Jiang
Summary: The effects of different vacancies on g-C3N4 have been studied using first-principles calculations. It is found that introducing vacancies can lead to relaxation of neighboring atoms, formation of dangling bonds, and deformation of building blocks. The calculated absorption coefficients show that g-C3N4 with vacancies have higher absorption compared to the perfect structure. These results indicate that defect engineering is an effective way to enhance the sunlight absorption efficiency of graphitic carbon nitride.
Article
Clinical Neurology
Taiki Matsubayashi, Miho Akaza, Yuichi Hayashi, Tsuyoshi Hamaguchi, Katsuya Satoh, Koki Kosami, Ryusuke Ae, Tetsuyuki Kitamoto, Masahito Yamada, Takayoshi Shimohata, Takanori Yokota, Nobuo Sanjo
Summary: Studies on the very early electroencephalography features prior to the emergence of generalized periodic discharges in Creutzfeldt-Jakob disease are rare. This study analyzed the EEG features of patients with sporadic CJD and found that the EEG characteristics varied among different types of CJD. The MRI results also showed differences. The findings suggest that early EEG may contribute to the early diagnosis of CJD.
JOURNAL OF THE NEUROLOGICAL SCIENCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Ming Yao, Gang Xu, Kuanzhen Tang, Mingtao Zhang, Binbin Zhang, Jinmeng Zhu
Summary: The synthesis, crystal growth, electronic structures, and optical properties of a Hg-based hybrid organic-inorganic compound (CH3NH3)2HgI4 were investigated. Single crystals of (CH3NH3)2HgI4 with a faint yellow color were grown using the anti-solvent method. Structural analysis revealed an orthorhombic crystal structure with anionic [HgI4]2- units surrounded by CH3NH3+ cations. The compound exhibited stability when exposed to air but its crystallinity slowly decayed over time at room temperature. Density functional theory calculations indicated a slightly indirect band gap of 3.276 eV for (CH3NH3)2HgI4, which was consistent with the UV-vis-NIR spectra. Photoluminescence analysis suggested potential applications of (CH3NH3)2HgI4 as white-light-emitting phosphors and scintillators.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Biochemical Research Methods
Sadia Tabassam, Ali H. Reshak, G. Murtaza, S. Muhammad, A. Laref, Masood Yousaf, A. M. Mustafa Al Bakri, J. Bila
Summary: This study comprehensively investigated Heusler alloys under compression, revealing changes in lattice constants with strain and pressure, the half-metallic nature of the compounds, and their half-metallic ferromagnetic properties.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Physical
Hongjian Yu, Hongwei Huang, Ali H. Reshak, Sushil Auluck, Lizhen Liu, Tianyi Ma, Yihe Zhang
Summary: The study on CO2 photoreduction into solar fuels is significant. SrBi2Nb2O9 nanosheets demonstrate outstanding CO2 reduction performance, with ferroelectric polarization and anisotropic charge migration playing critical roles.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Energy & Fuels
Abdul Ahad Khan, Ali H. Reshak, Zubaida Noor, Ghulam Murtaza, Murefah Mana Al-Anazy, Hind Althib, Tahani H. Flemban, Amel Laref, A. M. Mustafa Al Bakri, Jiri Bila
Summary: The direct energy bandgap materials Sc2CdS4 and Y2CdS4 exhibit semiconducting properties with a direct bandgap, suitable for optoelectronic devices. Their energy band structures and optical parameters have been investigated, revealing potential applications in energy conversion devices.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Chemistry, Physical
Renu Singla, Sarvesh Kumar, Timothy A. Hackett, Ali H. Reshak, Manish K. Kashyap
Summary: This study successfully induced magnetism in a graphene/MoS2 heterostructure by adsorbing chromium atoms, and found that only adsorption at the top of the graphene layer and the hollow of the MoS2 layer was energetically favorable. The results demonstrate that chromium adsorption significantly increased the magnetic moment, resulting in metallic behavior at these locations.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Energy & Fuels
Mudasser Husain, Nasir Rahman, Rajwali Khan, Syed Zulfiqar, Shaukat Ali Khattak, Saima Naz Khan, Mohammad Sohail, Anwar Iqbal, Ali H. Reshak, Aurangzeb Khan
Summary: This study presents the physical properties of fluoroperovskite NaQF3 (Q = Ag, Pb, Rh, Ru) compounds using first-principle calculations. The compounds were found to be structurally stable, with elastic, anisotropic, and ductile properties. Electronic band structures revealed that NaAgF3 and NaRuF3 exhibit 100% spin polarization at the Fermi level, indicating a half-metallic behavior, while NaPbF3 shows metallic behavior. The predicted outcomes from these electronic and magnetic properties suggest potential applications in electronic and magnetic technology.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Energy & Fuels
Muhammad Arif, Ali H. Reshak, Shams U. Zaman, Mudasser Husain, Nasir Rahman, Syed Awais Ahmad, Muhammad Saqib, Sajid Khan, Muhammad M. Ramli, Aurangzeb Khan
Summary: The structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (XF and Cl) were studied using density functional theory (DFT). CsHgF3 was found to be an indirect semiconductor, while CsHgCl3 exhibited metallic nature. These materials showed high absorption and refractive index, making them suitable for optical lenses and coatings.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
B. Merabet, Ahmed J. H. Almaliky, A. H. Reshak, Muhammad M. Ramli, J. Bila
Summary: Electronic and optical properties of (Cr, Ni)-codoped 4H silicon carbide SiC were calculated, revealing a ferromagnetic order mainly attributed to Cr impurities, enhancing the quality of absorbing electromagnetic waves. The metallic character displayed by (Ni, Cr)-codoped 4H-SiC allows its use in microwave circuits. Substituting Al for Ni in (Al, Cr) or (Al, Cr)-doped 4H-SiC may improve its magnetism and enhance microwave absorbing properties in the mm-wave band.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
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
Physics, Multidisciplinary
Abdul Ahad Khan, Ali H. Reshak, Zeshan Zada, Muhammad Saqib, Zeesham Abbas, Muhammad Ismail, Sabeen Zada, G. Murtaza, Shahid Ali, Amel Laref
Summary: This study examined the various properties of CaZn2Ge2 compound from Zintl family using density functional theory (DFT), and found that it possesses stable ferromagnetic and metallic characteristics, as well as a hybrid ionic and covalent bonding nature. Due to its unique properties, this material shows promise for spintronics devices, magnetic applications, and waste heat management.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Physical
Asma Hassan, Muhammad Ismail, Ali H. Reshak, Zeshan Zada, Abdul Ahad Khan, Khadija Siraj, M. Fazal Ur Rehman, Muhammad Arif, Khadija Sira, Shafqat Zada, G. Murtaza, Muhammad M. Ramli
Summary: In this paper, a comparative study was conducted on the structural, electronic, and spectroscopic properties of three heterocyclic polymers: polypyrrole, polythiophene, and polyfuran. The effects of heteroatoms (O, N, S) on the properties of these polymers were investigated using quantum chemical calculations. The calculated results showed excellent agreement with experimental data, and the predicted order of attraction among the polymers was polythiophene > polyfuran > polypyrrole based on the optimized geometric parameters and spectroscopic studies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Electrical & Electronic
A. H. Reshak
Summary: The electronic transport properties and thermoelectric properties of GaAs1-xBix alloys were investigated. It was found that the energy gap decreases and the effective mass of carriers increases with increasing Bi concentration. GaAs0.75Bi0.25 exhibits high carrier concentration and electronic conductivity, while GaAs has the highest Seebeck coefficient. GaBi shows the lowest values for most transport properties. GaAs1-xBix alloys have potential applications in thermoelectric materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Physics, Multidisciplinary
Fazal Ur Rehman, Manzar Zahra, Ali H. Reshak, Iqra Qayyum, Aoun Raza, Zeshan Zada, Shafqat Zada, Muhammad M. Ramli
Summary: Organic solar cells (OSCs) are gaining attention in the field of photovoltaics due to their flexibility and environmental-friendliness. However, their energy conversion efficiency is lower than that of conventional solar cells, so improving their effectiveness is crucial. Researchers have developed ZnO-integrated PVA nanocomposite films to enhance the performance efficiency of OSCs.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Physics, Condensed Matter
Houssam Eddine Hailouf, L. Gacem, A. Gueddim, Ali H. Reshak, K. O. Obodo, B. Bouhafs
Summary: Recent experiments have shown that Na2ZnP2O7 host lattice doped with transition metal ions has potential as luminescent materials. A detailed study using ab-initio DFT-based calculations reveals the effects of Fe dopants on the properties of the host lattice. The electronic band structure, density of states, and dielectric functions of the pristine and doped crystal structure show changes induced by the Fe dopant ion.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Zeshan Zada, Junaid Khan, Abdul Ahad Khan, Ali H. Reshak, Dania Ali, Fazal Ur Rehman, Inayat Urrahman, Muhammad Saqib, Muhammad Irfan, Muhammad M. Ramli
Summary: In this study, the detailed properties of the rare-Earth based XMn2Si2 (X=Dy, Er) compounds were investigated using the FP-LAPW method with GGA+U in the ferromagnetic phase. The results show that the ferromagnetic phase is the most suitable for these compounds, as supported by previous experimental findings. The compounds exhibit metallic behavior with hybridization between the Dy/Er-f and Mn-d states in the valence band and the Si-p state in the conduction band. The rare-Earth based DyMn2Si2 compound shows stronger ferromagnetic behavior patterns compared to ErMn2Si2. Additionally, ErMn2Si2 demonstrates high ZT values in the high-temperature region, making it a potential contender for high-temperature applications in waste heat management.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Z. Zada, A. A. Khan, R. Zada, A. H. Reshak, G. Murtaza, M. Saqib, M. M. Ramli, J. Bila
Summary: Detailed cationic-ligand variation of LmAl(2)Ge(2) compounds has been studied using the full potential augmented plane wave (FP-APW) method within density functional theory (DFT). The theoretical calculations provide reliable results that are consistent with experimental data. The study shows that the ferromagnetic phase is more stable and exhibits desirable magnetic properties. Band structure and density of state (DOS) of LmAl(2)Ge(2) confirm their metallic character and strong hybridization between (Ca, Y, La) d and Ce f states with (Al, Ge) p states. The analysis of magnetic properties reveals weaker ferromagnetic character in CaAl2Ge2, YAl2Ge2, and LaAl2Ge2 compounds compared to CeAl2Ge2 compound.
INDIAN JOURNAL OF 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)