Article
Chemistry, Physical
Mohammed Benali Kanoun, Adil Alshoaibi, Souraya Goumri-Said
Summary: In this study, the influence of Cu doping at different concentrations on TiO2 was investigated using density functional theory. The results showed that Cu doping at the Ti site had a lower energy of formation than at the O site in oxygen-rich environments. Cu doping introduced intermediate bands into TiO2, narrowing the band gap and enabling visible light absorption.
Article
Materials Science, Multidisciplinary
Lina Wang, Peiyi Yan, Huairui Chen, Zhuo Li, Shu Jin, Xiaoxiang Xu, Jun Qian
Summary: The narrow bandgap semiconductor MgIn2S4 has been grown onto In2O3 nanofibers using an in situ growing method. The resulting MgIn2S4-In2O3 hybrid nanofibers exhibit strong visible light absorption and intimate MgIn2S4/In2O3 heterointerfaces, leading to highly efficient photocatalytic disinfection of Escherichia coli.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Inorganic & Nuclear
Salem Hebri, Abdel-Basset Abdelli, Nassir Belfedal, Djillali Bensaid
Summary: In this study, a new class of stable semiconducting equiatomic quaternary Heusler alloys is introduced. 21 new semiconductors with 18 valence electrons per unit cell are reported. Three different structural arrangements, referred to as Y1, Y2, and Y3, are considered. The bandgaps are initially underestimated by the GGA-PBE functional, but corrected values are obtained using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. The energy gaps of these quaternary Heusler semiconductors range from 0.766-1.94 eV, suggesting their potential for various applications such as thermoelectric, optoelectronic, and photovoltaic. Formation energy, elastic constants, and phonon dispersion curves are also calculated to verify the mechanical and dynamical stabilities of these alloys.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Jiawei Chang, Qiuyuan Chen, Lin Ma, Chenghan Li, Yicheng Peng, Wei Wu, Hai Wang
Summary: In this study, the electronic structure and magnetic properties of CaCrO3 were calculated using the PBE0 method, revealing a G-type antiferromagnetic ground state with some ferromagnetic characteristics.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Md. Zuel Rana, Md. Rajib Munshi, Md. Al Masud, Md. Sarwar Zahan
Summary: In this study, density functional theory (DFT) simulations were used to investigate the properties of AlAuO2 and AlAu094Fe006O2, including their structures, electrical properties, and optical properties. The results showed that AlAuO2 has suitable oxidation and reduction potential for contaminant degradation and exhibits significant absorption in the visible and ultraviolet regions.
Article
Chemistry, Physical
Hira Fatima, Muhammad Rizwan Azhar, Yijun Zhong, Yasir Arafat, Mehdi Khiadani, Zongping Shao
Summary: This study reports a method of modifying zinc oxide nanoparticles (ZnO NPs) with zeolite imidazole framework-8 (ZIF8) to improve their photocatalytic degradation performance. By serving as a trap for photogenerated electrons, ZIF8 reduces the rate of charge recombination, while the hybridization process suppresses the aggregation of ZnO NPs and provides more active sites. The research provides a simple and effective strategy for developing new photocatalysts with wide application potential.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Engineering, Environmental
Yasar K. Recepoglu, A. Yagmur Goren, Yasin Orooji, Vahid Vatanpour, Nurbolat Kudaibergenov, Alireza Khataee
Summary: Polyoxometalates (POMs), inorganic polyanionic clusters with nanoscale structural variations, have diverse applications in chemistry, materials science, medicine, and other fields. This review focuses on the use of POMs-based compounds for treating hazardous contaminants from wastewater. Various treatment methods, including adsorption, photocatalytic treatment, Fenton-like treatment, and membrane separation, have been developed. The review provides an overview of POM types, synthesis procedures, modification strategies, and applications in wastewater treatment, as well as highlights gaps in knowledge and recent research obstacles.
JOURNAL OF WATER PROCESS ENGINEERING
(2023)
Review
Chemistry, Multidisciplinary
Shaodong Sun, Liping He, Man Yang, Jie Cui, Shuhua Liang
Summary: Facet junction, a complex polyhedral single crystal exposed to multiple crystallographic planes, shows notable facet-crosslinking effects and has potential in promoting the transfer and separation of photogenerated charge carriers. This review article provides an overview of facet junction-based photocatalysts, serving as a theoretical base for researchers focused on facet-dependent effects.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Pooja K. Joshi, Kishor Kumar, Deepika Mali, Gunjan Arora, Lekhraj Meena, B. L. Ahuja
Summary: Electronic structures and theoretical momentum densities of LiNbO3 and LiTaO3 were analyzed using the LCAO scheme, with various density functionals applied to calculate energy bands and density of states. The WC1LYP hybrid functional showed better agreement with experimental data and was recommended for use in ferroelectrics. Additionally, covalent character differences between LiNbO3 and LiTaO3 were observed through electron density analysis.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Shrikant Sadavar, Kyung Jae Wang, Taehun Kang, Minjun Hwang, Ghuzanfar Saeed, Xu Yu, Ho Seok Park
Summary: This article provides an inclusive review of recent advances in the anion storage of aqueous and non-aqueous hybrid supercapacitors (HSCs). It discusses the mechanisms of anion storage in HSCs and the role of anion carriers in electrolytes. The article also collects data on anion-storing materials, electrolyte properties, and the electro-chemical performance of HSCs.
MATERIALS TODAY ENERGY
(2023)
Article
Chemistry, Physical
Shrikant Sadavar, Kyung Jae Wang, Taehun Kang, Minjun Hwang, Ghuzanfar Saeed, Xu Yu, Ho Seok Park
Summary: This article provides a comprehensive review of recent advances in the anion storage of aqueous and non-aqueous HSCs, including discussions on storage mechanisms and the role of anion carriers. The anion-storing materials, electrolyte properties, and electro-chemical performances are analyzed. The article concludes with limitations and future perspectives for practical anion storing HSCs.
MATERIALS TODAY ENERGY
(2023)
Article
Engineering, Environmental
Xingyu Yu, Hao Gong, Bin Gao, Xiaoli Fan, Peng Li, Xianli Huang, Kun Chang, Tao Wang, Jianping He
Summary: The lithium-oxygen battery has high energy density but often suffers from charge-discharge overpotential due to the accumulation of lithium peroxide at the cathode. A photo-assisted system has been shown to effectively reduce charge overpotential, but its effect on discharge potential is rarely studied. In this study, a p type semiconductor (lanthanum ferrite) was prepared and assembled in a self-designed lithium-oxygen battery. The battery showed improved discharge potential under illumination, thanks to the enhanced oxygen reduction reaction. The LaFeO3 photocathode promoted the discharge potential to 3.24 V compared to 2.81 V in the dark, and exhibited stable cycling for over 400 hours.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Luying Sun, Yujie Tan, Hui Xu, Ruchen Shu, Zhi Liu, Ruina Zhang, Jianyuan Hou, Renxi Zhang
Summary: A novel photocatalytic functional coating was developed by modifying g-C3N4/TiO2 composites with dielectric barrier discharge (DBD), which exhibited high catalytic performance under solar light. The degradation of xylene released from fluorocarbon coating solvents was studied using g-C3N4/TiO2 composite coatings under simulated solar irradiation. Coatings mixed with 10% DBD-modified g-C3N4/TiO2 showed stable, long-lasting, and significantly higher activity compared to those mixed with unmodified catalyst. 98% of xylene was successfully removed in 2 hours under solar light. SEM, TEM, FT-IR, UV-vis, XPS, and other techniques were used to evaluate the properties of the catalyst samples before and after modification, suggesting improved capture ability and utilization efficiency of solar light.
Article
Chemistry, Physical
Yanming Lin, Qi Wang, Mintong Ma, Peiying Li, V. Maheskumar, Zhenyi Jiang, Ruiqin Zhang
Summary: The research demonstrates that the C and B-doped g-C3N4/TiO2 exhibit higher band-edge potential in Z-scheme heterostructures, promoting charge separation and redox ability. The introduction of C 2p energy level after C-doping facilitates the separation of photoexcited carriers, while B-doping reduces the bandgap and promotes red-shift of the optical absorption edge. The C&B codoped g-C3N4/TiO2 follows type-II charge transfer mode, with a narrow bandgap and strong optical absorption ability.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Engineering, Environmental
Chun Yuan Chot, Meng Nan Chong, Ai Kah Soh, Joey D. Ocon
Summary: This study investigated the self-photorechargeability of a Pt/MoO3 photoanode-driven photoelectrochemical system and found that the presence of H+, Na+, and K+ cations had different effects on the charge density of the system. It was observed that the Pt/MoO3 system exhibited higher charge density in H+ electrolyte, while a low concentration of K+ electrolyte resulted in the highest charge density. Additionally, FE-SEM and HR-TEM analysis revealed the importance of the surface structure of the Pt/MoO3 photoanode and the formation of an interfacial heterojunction between Pt co-catalyst and MoO3 in improving the system's performance.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(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)