Article
Chemistry, Physical
C. Mendez-Barrientos, F. G. Pena Lecona, J. G. Rodriguez-Zavala
Summary: In this study, the properties and structures of metallofullerenes M@C-2 nu(9)-C-82 (Adamantylidene) (M = La, Y, Sc) were elucidated through theoretical calculations and comparison with experimental data.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Yajuan Hao, Georgios Velkos, Sandra Schiemenz, Marco Rosenkranz, Yaofeng Wang, Bernd Buechner, Stanislav M. Avdoshenko, Alexey A. Popov, Fupin Liu
Summary: The internal strain and mass of metallofullerenes can be controlled to regulate the coupling and relaxation of magnetization in Dy-metallofullerenes. Mixed-metal nitride clusterfullerenes were synthesized and characterized, and magnetic studies revealed that the relaxation of magnetization correlated with the mass of the metal element. Ab initio calculations predicted different vibrational spectra of these compounds, leading to variations in relaxation.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Tatyana R. Kayumova, Ilay P. Kolganov, Alexander Myshlyavtsev, Pavel Stishenko, Anastasiia Fadeeva
Summary: The reduction of MXenes M2CO2 surface by hydrogen was investigated using density functional theory and statistical physics methods. Simple pairwise potential was used to approximate lateral interactions between adsorbed hydrogen. Model stability was confirmed via cross-validation, and adsorption isotherms were calculated using Metropolis Monte Carlo method. Visual observations of ordered phases and comparison of adsorptive properties in MXenes were carried out under the same external conditions.
Article
Chemistry, Physical
Yu Liu, Jin-Chuan Wen, Xie-Yi Zhang, Yuan-Chun Huang
Summary: A comparative study of interfacial properties of fcc-Al/L1(2)-Al3M alloys was conducted through first-principles calculations. The fcc-Al(111)/L1(2)-Al3Nb(111) interface was found to have negative interfacial energy, making it energetically favorable despite thermodynamically unfavorable characteristics. The stability of formed interfaces was ranked based on energy favorability, showing the influence of interface properties on plastic deformation behavior of aluminum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Abdolhakim Pangh, Mehdi Ghaemi, Mehdi D. Esrafili, Mohammad Shakeri
Summary: In this study, density functional theory calculations were used to investigate the adsorption of NO molecule onto metallic Ni4M clusters. The results showed that NO adsorption via its nitrogen is more energetically preferable and the adsorption on Ni4Mo cluster is stronger than that on other clusters. The adsorption of NO caused a redshift in the N-O harmonic stretching frequency, which can be attributed to charge transfer and significant contributions from inductive and electrostatic interactions.
JOURNAL OF NANOPARTICLE RESEARCH
(2022)
Article
Chemistry, Physical
Qingwei Gao, Kaikai Song, Delong Yan, Yuheng Ouyang, Weidong Song, Jianhong Gong, Feilong Shan, Tongtong Sun, Lina Hu
Summary: In this study, novel lightweight high entropy alloys (HEAs) were successfully fabricated and characterized for their phase constituents, microstructures, and mechanical properties. The results showed that these alloys exhibit excellent comprehensive mechanical properties in the cast and annealed states, indicating their potential as lightweight high-temperature structural materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Liuru Fang, Yao Guo, Shiding Zhang, Yuepeng Lv, Yuanbin Xue, Xiaojing Bai, Jianxin Li, Changwei Lai, Yuhua Wang
Summary: In this study, Cs2AgBiBr6/M3C2 heterostructures were constructed and characterized using density functional theory (DFT) and experimental studies. The results showed that AgBiBr3/M3C2 heterostructures exhibited superior interfacial properties compared to Cs2BiBr3/M3C2 heterostructures, with smaller interfacial distance, higher binding energy, and better charge transfer ability. Among the AgBiBr3/M3C2 heterostructures, AgBiBr3/Ti3C2 and AgBiBr3/Zr3C2 showed the best binding energy and charge transfer ability. Furthermore, all the constructed heterostructures showed improved light absorption coefficient, broadened visible light absorption range, and reduced effective mass of the charge carriers. The experimental synthesis of Cs2AgBiBr6/Ti3C2 composite materials confirmed the feasibility of the theoretical models. These results provide valuable theoretical guidance for developing high-performance Cs2AgBiBr6/M3C2 heterostructures in optoelectronic perovskite devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
V. V. Zhukov, S. Erohin, V. D. Churkin, N. G. Vnukova, L. Yu. Antipina, V. I. Elesina, M. A. Visotin, Ye. Tomashevich, M. Yu. Popov, G. N. Churilov, P. B. Sorokin, A. S. Fedorov
Summary: In this study, the polymerization of endohedral metallofullerenes (EMFs) with gadolinium (Gd@C-82) and yttrium atoms (YgC(82)) under high pressure was investigated using theoretical and experimental approaches. It was observed that EMF polymerization starts at lower pressures compared to pure fullerenes, and both metals exhibit similar behavior inside the fullerene cage. The polymerization process occurs smoothly and leads to a significant increase in the number of interfullerene bonds at pressures above approximately 20 GPa. The Raman spectra indicated a high bulk modulus for both EMF-polymerized materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Yiwei Zhang, Peng Zhang, Tengfei Xu, Xingguo Wang, Huaning Jiang, Yongji Gong
Summary: Researchers reported a controllable synthesis method for ultrathin two-dimensional TMDCs nanosheets and found that H2S played an important role in controlling their morphology. With the assistance of H2S, the growth of MS2 exhibited thinner thickness and lower nucleation density, which was beneficial for device applications.
CHINESE CHEMICAL LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Nihat Arikan, Selgin Al, Ahmet Iyigor
Summary: This study investigates the mechanical, electronic, vibrational, and thermodynamic properties of X2MgAl (X = Sc, Ti, and Y) alloys for the first time using first principles calculations. The alloys are found to have negative formation energies, making them synthesisable and thermodynamically stable.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Inorganic & Nuclear
Yiming Xiong, Mengyang Li, Hong Zheng, Jingshuang Dang, Xiang Zhao
Summary: This study investigates the effects of different metallic clusters and oxidation states on the reactivity and regioselectivity of the Diels-Alder cycloaddition reaction in fullerenes. The results show that the type of metallic cluster and oxidation state significantly influence the reactivity and regioselectivity. Furthermore, the oxidized endohedral metallofullerenes show higher reactivity and lower regioselectivity compared to the neutral ones, and have a different reaction mechanism.
Article
Chemistry, Applied
Ehsan Shakerzadeh
Summary: The study investigated the interaction between chemotherapy medication melphalan and all-boron fullerenes, revealing that these encapsulated fullerenes have a stronger adsorption capacity for the drug compared to bare fullerenes. The results suggest that Na@B-40 and Ca@B-40 systems could be promising candidates for drug delivery due to their strong adsorption energies and solubility in polar medium, potentially advancing new findings in nanomedicine.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Huaijin Zhu, Nianxiang Qiu, Gang Fang, Shiyu Du
Summary: This study investigates the crystal structure, electronic, mechanical, and electronic transport properties of M2CSx (M = Sc, Ti, Y, Zr, and Hf, x = 1, 2) using density functional theory (DFT). The results show that all studied M2CSx, except Y2CS2, are stable in terms of thermodynamics, dynamics, thermals, and mechanics. Sulfur vacancies enhance the bonding states in Y2CSx and improve their stability. This research provides theoretical insights for the preparation and application of S-terminated MXenes.
Article
Engineering, Electrical & Electronic
Mo Zhao, Li Jin, Wei Chen, Wei Wu
Summary: xPb(Sc1/2Nb1/2)O-3-(1 - x)Pb(Hf1-yTiy)O-3 piezoelectric ceramics were prepared by solid-state route, and the sample with x=0.07 and y=0.53 exhibited the optimal properties, including higher phase coexistence, better temperature stability, and excellent comprehensive performance suitable for higher temperature conditions.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Engineering, Electrical & Electronic
A. Azouaoui, N. Benzakour, A. Hourmatallah, K. Bouslykhane
Summary: The structural, electronic, optical, and thermoelectric properties of ScN and YN were calculated using density functional theory, with both compounds showing stable behavior in rock salt structure and exhibiting promising characteristics for thermoelectric and optoelectronic applications. Despite different temperature dependencies, both ScN and YN demonstrated high Seebeck coefficient, electrical conductivity, and power factor values at 300K.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Physical
Qi Liang Lu, Yong Ling, Qi Quan Luo
Summary: The recent discovery of cyclo[18]carbon has attracted widespread attention. A study showed that magnesium dimer can be encapsulated inside an all-carboatomic ring to form a stable ionic complex. This unique structure exhibits remarkable aromatic character.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Inorganic & Nuclear
Ge Yao, Minxi Lin, Jie Yang, Lingzhi Wei, Helin Niu, Qiquan Luo, Fangcai Zheng, Qianwang Chen
Summary: In this study, carbon nanofiber flexible films with ultrafine V2O3 nanocrystals uniformly dispersed in the skeleton of nanofibers (V2O3/CNF) were designed and synthesized. The films exhibited excellent potassium storage performance, with outstanding cycling stability (98% retention after 2500 cycles at 1 A g(-1)) and excellent rate capacity (175 mA h g(-1) at 10 A g(-1)). The presence of oxygen-bridged (V-O-C) bonds in the carbon nanofibers provided abundant electrochemically active sites and effectively prevented agglomeration-induced volume expansion.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Meijie Ten, Xiaoqian Han, Sen Ru, Chao Zhang, Zhouru Ji, Zhaolin Shi, Guomeng Qiao, Yunying Wang, Ruixue Cui, Qiquan Luo, Jiqing Jiao, Yaguang Li, Tongbu Lu
Summary: In this study, a catalyst featuring uniform S-doped Au nanoparticles on N-doped carbon support (S-Au/NC) was designed and prepared. The S-Au/NC catalyst showed high activity and selectivity for CO2RR, with excellent long-term stability. The study also revealed that the S dopant can enhance the activity by reducing the free energy change of the potential-limiting step.
Article
Chemistry, Multidisciplinary
Zhiguo Sun, Huijuan Zhang, Linlin Cao, Xiaokang Liu, Dan Wu, Xinyi Shen, Xue Zhang, Zihang Chen, Sen Ru, Xiangyu Zhu, Zhiyuan Xia, Qiquan Luo, Faqiang Xu, Tao Yao
Summary: The construction of a dual-hetero-atom catalyst with Cu-N-4 and Se-C-3 active sites enables efficient oxygen reduction reaction (ORR) activity. Operando X-ray absorption spectroscopy and theoretical calculations provide insights into the dual-atom synergy mechanism for ORR under realistic device operation conditions. The designed catalyst achieves satisfactory alkaline ORR activity in Zn-air battery.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Sicong Wang, Tao Ding, Tong Liu, Yanan Zhu, Zhinan Tao, Beibei Pang, Xiaokang Liu, Qiquan Luo, Mei Sun, Hongting Sheng, Manzhou Zhu, Tao Yao
Summary: The conversion from metal nanocluster catalysts to metal single-atom catalysts is an important step in the rational design of atomically dispersed metal catalysts. A continuous and convenient method was reported to transfer Pd nanoclusters into Pd single-atoms through ligand assisted annealing, reducing its activating temperature to 400 degrees C. The structural evolution of Pd species throughout the atomization process was comprehensively monitored using ex-situ microscopy and spectroscopy. Theoretical calculations revealed that the presence of remaining Cl ligands caused structural instability, leading to the low-temperature transformation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Qi Liang Lu, Xiao Dong Liu, Qi Quan Luo, Chen Ri Wang
Summary: This study conducted a global search for the lowest energy structure of CoB192- clusters, finding that they exhibit remarkable aromatic character and that the Co-B interaction is not a covalent bond.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Multidisciplinary
Tai-Song Zhang, Wenwen Fei, Na Li, Ying Zhang, Chang Xu, Qiquan Luo, Man-Bo Li
Summary: The emerging metal nanocluster is a versatile platform for studying the structural features, unique properties, and structure-property correlation of nanomaterials at the atomic level. In this study, the construction of open organic sites in a metal nanocluster was achieved for the first time using the PNP pincer ligand. The resulting Au8(PNP)4 nanocluster exhibited open nitrogen sites on its surface, which were utilized for efficient catalysis and kinetic resolution.
Article
Chemistry, Multidisciplinary
Ping Yan, Tao Yang, Minxi Lin, Yanan Guo, Zipeng Qi, Qiquan Luo, Xin-Yao Yu
Summary: A novel beta-Ni(OH)2/Ni-Ru SAs heterostructured nanosheet array is developed through plasma activation and Ru single atoms doping, which greatly enhances the HER activity of Ni(OH)2. The heterostructure exhibits low overpotential and small Tafel slope in alkaline solution, and also demonstrates excellent HER performance in alkaline seawater and neutral solutions. The plasma activation and Ru SAs doping play important roles in enhancing water adsorption and accelerating the kinetics of water dissociation.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Zixiang Liu, Rui Wang, Quanwei Ma, Jiandong Wan, Shilin Zhang, Longhai Zhang, Hongbao Li, Qiquan Luo, Jiang Wu, Tengfei Zhou, Jianfeng Mao, Lin Zhang, Chaofeng Zhang, Zaiping Guo
Summary: Tripropylene glycol (TG) is used as an organic electrolyte additive to significantly improve the reversibility of aqueous zinc ion batteries (AZIBs). TG participates in the solvation sheath of Zn2+, regulating overpotential and inhibiting side reactions, while also inhibiting the deterioration of dendrites and modifying the direction of zinc deposition. This method can result in dendrite-free, high-performance, and low-cost energy storage systems.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Li Yang, Yue Zhang, Yan Huang, Linjie Deng, Qiquan Luo, Xiyu Li, Jun Jiang
Summary: Using first-principles calculations, researchers successfully designed a series of novel carbon-based catalysts for the oxygen reduction reaction (ORR), with an optimized ORR limiting potential (U-L) of 1.06 V. By selectively interacting with the ORR intermediate of *OOH while not affecting the *OH intermediate, these catalysts offer a new linear scaling relationship of &UDelta;G(*OOH) = &UDelta;G(*OH) + 2.84 eV, providing a possibility for the rational design of efficient catalysts for ORR and other chemical reactions.
Article
Chemistry, Physical
Sicong Wang, Tong Liu, Yanan Zhu, Xiaokang Liu, Qiquan Luo, Manzhou Zhu, Tao Ding, Tao Yao
Summary: Heterogeneous solid catalysts based on atomically dispersed Pd species are widely used in selective alkyne hydrogenation. However, lack of structural analysis tools and a unified synthetic system has hindered the understanding of their structure-activity relationship. In this study, we developed a convenient method to obtain Pd nanoclusters and Pd single atoms loaded on a nitrogen-doped carbon support and explored their structure-activity relationship in phenylacetylene hydrogenation. The results showed that Pd nanoclusters exhibited much higher mass activity compared to Pd single atoms, and steric hindrance played a crucial role in their catalytic performances.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Lin Zhou, Xing Chen, Mingqi He, Xiangyu Zhu, Yanan Zhou, Zhang-Hui Lu, Qiquan Luo
Summary: Using density functional theory calculations, 20 kinds of atomically dispersed tri-atoms supported on graphdiyne monolayer catalysts were studied for the electrochemical reduction reaction of dinitrogen into ammonia (eNRR). It was found that Cr3/GDY, W3/GDY, and Cr2Mo1/GDY exhibited high stability, selectivity, and activity. The catalysts have the potential for synthesizing due to their broad theoretical energy window. These findings provide insights for the rational and precise design of novel catalysts for electrochemical energy conversion and storage.
Article
Chemistry, Multidisciplinary
Min Ren, Xiangyu Zhu, Qiquan Luo, Xingxing Li, Jinglong Yang
Summary: In this study, it is proposed to utilize spin crossover in two-dimensional metal-organic frameworks (MOFs) to achieve reversible control of oxygen evolution reaction (OER) catalytic activity. The theoretical design of a 2D MOF confirms the significant reduction of overpotential from the high spin state to the low spin state, resulting in a reversible switch for OER activity. Microkinetic and constant potential method simulations also confirm the high activity of the low spin state.
Article
Chemistry, Physical
Qiang Wang, Yanan Zhou, Kaifu Zhang, Yu Yu, Qiquan Luo, Shan Gao, Yi Xie
Summary: Selective photocatalytic conversion of CO2 into liquid fuels can be achieved by integrating porous channel confinement and oxygen vacancy (V-O) to regulate the generation of key intermediates. This design allows for highly selective CO2 reduction and controllable switches between specific CH3OH or CO reaction pathways. The optimized CuO catalyst exhibits a high evolution rate, excellent selectivity, and superior durability compared to previous photocatalysts.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Meijie Ten, Xiaoqian Han, Sen Ru, Chao Zhang, Zhouru Ji, Zhaolin Shi, Guomeng Qiao, Yunying Wang, Ruixue Cui, Qiquan Luo, Jiqing Jiao, Yaguang Li, Tongbu Lu
Summary: In this study, a high activity and selectivity catalyst S-Au/NC is designed and prepared by an in situ synthesis strategy for electrochemical CO2 reduction. The S-Au/NC catalyst shows excellent long-term stability and can significantly reduce the use of noble metals. Density functional theory calculations demonstrate that the S dopant boosts the catalyst activity by reducing the free energy change.
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)
