Article
Materials Science, Multidisciplinary
Qun Wei, Hui Yuan, Wen Tong, Meiguang Zhang
Summary: In this study, three new superhard metallic carbon materials were proposed based on first-principles calculations. The structural, mechanical, and electronic properties of these materials were investigated, showing their stability and high hardness. These materials are expected to be potential candidates for high-pressure electronic devices.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Qingyang Fan, Heng Liu, Li Jiang, Wei Zhang, Yanxing Song, Qun Wei, Xinhai Yu, Sining Yun
Summary: Three novel three-dimensional orthorhombic carbon phases proposed in this work exhibit high hardness and shear strength, surpassing other carbon allotropes, and also display metallic properties.
NANOTECHNOLOGY REVIEWS
(2021)
Review
Materials Science, Multidisciplinary
Vibhor Thapliyal, Mohamad E. Alabdulkarim, Donna R. Whelan, Bandita Mainali, James L. Maxwell
Summary: This article summarizes the progress in Raman spectroscopy of new carbon allotropes and nanomaterials, aiming to provide a useful field guide for researchers in identifying new or unusual pure carbon samples.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Hui Wang, Shuwei Sun, Lingyao Kong, Wei Zhang, Ying Bai, Min Feng
Summary: Recent research on carbon materials has revealed that they can form various structures, including three-dimensional carbon allotropes. While the piezoelectric properties of these allotropes have not been extensively studied, calculations show promising results, indicating potential applications in active sensors and actuators.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Junru Kou, Yalan Zhou, Peng Luo, Li-Hua Gan
Summary: 29 superhard carbon crystals with hardness exceeding 74 GPa, composed of strong C-C covalent bond with sp(3)-hybridization states, were screened among over 2600 trigonal allotropes and theoretically proved by density functional theory. It was found that density could serve as an efficient and simple index for screening superhard carbon materials.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Review
Chemistry, Multidisciplinary
Xiaohui Ye, Ming Qi, Mengzhen Chen, Lihui Zhang, Jinying Zhang
Summary: Carbon materials such as graphene, nanotubes, and fullerenes, as well as phosphorus materials like black phosphorene and violet phosphorene, have unique structures and properties. This article reviews and compares the structures and properties of carbon and phosphorus materials based on different dimensions.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Physics, Condensed Matter
Yalan Zhou, Xiang Chen, Song-Li Liu, Li-Hua Gan
Summary: Among the four tetragonal anisotropic superhard carbon phases, T-C-20 is the most stable and hardest, with strained four-membered rings being detrimental to the stability and mechanical properties of carbon phases.
SOLID STATE COMMUNICATIONS
(2021)
Article
Green & Sustainable Science & Technology
M. Vorokhta, J. Novakova, M. Dopita, I. Khalakhan, V. Kopecky, M. Svabova
Summary: This study demonstrates that the microporosity of three-dimensionally ordered micromesoporous carbon (3DOmm) can be increased by physical activation, leading to improved CO2 capture performance. The activated 3DOmm carbon exhibits a highly porous amorphous structure with increased micropore and mesopore volumes and a higher specific surface area. Furthermore, the activated 3DOmm carbon shows excellent CO2 adsorption performance over a wide pressure range, with fast kinetics and high selectivity for CO2 over N2.
MATERIALS TODAY SUSTAINABILITY
(2023)
Article
Materials Science, Multidisciplinary
Saeed Ghorbanali, Esmaeil Zaminpayma, Hayat Mobarakinia
Summary: Three novel two-dimensional materials, MIAKH20, MIAKH28, and MIAKH32, were predicted and studied in terms of their structural, mechanical, and electronic properties. The materials exhibited mechanical stability and isotropy, as well as thermal stability. MIAKH32 was found to be a semiconductor, while MIAKH20 and MIAKH28 were metals.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Engineering, Electrical & Electronic
Xin Ma, Qi Zhang, Peng Guo, Hao Li, Yulong Zhao, Aiying Wang
Summary: In this study, a micro-pressure sensor based on DLC/Si3N4/SiO2 films was reported, which demonstrated high sensitivity and stability. The sensor showed minimal sensitivity changes even with dramatic temperature variations. Additionally, the sensor could be compensated using the DLC thermal compensation resistor.
IEEE SENSORS JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
Chan Gyu Park, Jeong Woo Yang, Nong Moon Hwang
Summary: The initial stage of diamond growth at 300 degrees C was studied using a single layer graphene membrane for TEM observations. The size of nanocarbon particles increased as the exposure time increased. The growth of nanoparticles at 300 degrees C indicates non-classical crystallization.
ELECTRONIC MATERIALS LETTERS
(2023)
Article
Materials Science, Ceramics
Karim Aly, Mostakima Lubna, Philip D. Bradford
Summary: This study successfully fabricated anisotropic and low-density carbon nanotube/SiC core-shell structures with excellent mechanical strength and heat resistance. The preparation method is simple and scalable, and the density of the synthesized SiC nanotubes is the lowest reported.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Physical
Anish Desouza, Peter A. Monson
Summary: A coarse grained lattice gas model is proposed for analyzing the thermodynamics and dynamics of adsorption and desorption in three dimensionally ordered mesoporous carbons. The study shows that the model accurately describes experimental behavior, particularly highlighting the important effect of the spherical geometry of the pores on hysteresis behavior.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2021)
Article
Chemistry, Physical
Dejian Dai, Yuanyuan Li, Jiyang Fan
Summary: The study presents a facile and environmentally-friendly approach to synthesize a variety of carbon nanostructures under ambient conditions, including n-diamond nanocrystals, graphene, multiwalled carbon nanotubes, etc. The results provide insights into the low-temperature crystal growth process of carbon nanostructures.
Article
Crystallography
Mohammed Al-Fahdi, Alejandro Rodriguez, Tao Ouyang, Ming Hu
Summary: The study reports several hundred new carbon allotropes predicted by the advanced RG(2) code and first-principles calculations, covering various types of carbon allotropes with their thermodynamic stability validated by phonon dispersions. The research also reveals a strong correlation between Vickers' hardness and the average local potentials in the unit cell.
Article
Chemistry, Physical
Yuan Chang, Panlong Zhai, Jungang Hou, Jijun Zhao, Junfeng Gao
Summary: The research shows that Se vacancies in PtSe2 can significantly enhance the efficiency of the hydrogen evolution reaction and also exhibit good catalytic properties for the oxygen evolution reaction. Defective PtSe2 produced via a chemical vapor deposition process is more efficient than Pt foils, indicating its potential for widespread applications.
ADVANCED ENERGY MATERIALS
(2022)
Article
Physics, Multidisciplinary
Xiaoqing Liang, Nan Gao, Zhi Zhao, Ruili Shi, Jijun Zhao
Summary: In this study, dual ruthenium atom-doped germanium clusters (Ru2Gen) were investigated using a comprehensive genetic algorithm and density functional theory (DFT) calculation. It was found that small clusters tend to adopt an exohedral structure with a Ru dimer as the core surrounded by Ge atoms. As cluster size increases, half-encapsulated structures start to form, and clusters with 12 to 15 atoms exhibit a geometry based on a regular pentagonal prism with additional Ge atoms. Certain clusters were found to have high structural and chemical stability, and possess a magnetic moment, which is different from the reported non-magnetism of monatomic doping.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Multidisciplinary
Ying Zhao, Qinxi Liu, Jianpei Xing, Xue Jiang, Jijun Zhao
Summary: The concept of planar hypercoordinate atoms, initially proposed in molecular systems, has now been expanded to 2D periodic systems. Through first-principles calculations, a stable FeSi2 monolayer with planar hexacoordinate Fe atoms has been predicted. This monolayer exhibits excellent thermal and kinetic stability, anisotropic mechanical properties, and room-temperature ferromagnetism.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Multidisciplinary
Qinxi Liu, Yanxia Wang, Ying Zhao, Yu Guo, Xue Jiang, Jijun Zhao
Summary: This paper proposes a family of 2D non-vdW Cr2TexSe3-x compounds, which have good oxidation resistance and air stability. These compounds exhibit obvious composition-dependent magnetic ordering.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yuanyuan Wang, Jiajun Zhao, Jianhua Ding, Jijun Zhao
Summary: In this study, the formation and evolution of irradiation-induced helium bubbles driven by external applied stress in single-crystalline tungsten were investigated using the phase-field method. The model was validated by comparing with reported numerical results, focusing on the intrinsic lattice distortion patterns of voids and bubbles. The study found a strong correlation between the size and density of bubbles and the loading level.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Chemistry, Physical
Wei Pei, Pengju Wang, Si Zhou, Jijun Zhao
Summary: This study proposes a strategy for controllable hydrogen fuel storage and retrieval via light-switched CO2-to-HCOOH interconversion. Palladium sulfide nanocluster catalysts with multiple specific functionalities are found through an inverse design approach. The study provides insights into the structure-property relationships and key factors governing the trade-off among various criteria.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Optics
Yan Han, Junfeng Gao, Yanhu Jiang, Xiaodan Wan, Jian-Guo Wan, Jijun Zhao
Summary: This study uses density functional theory calculations to investigate the structure and magnetism of a Mn trimer adsorbed on iridium-doped graphene. The results show that the Mn trimer prefers to locate on top of the Ir atom and forms a fully exposed high-symmetry configuration with large binding energy and hardness of rotation. The ferromagnetic ordering of the Mn trimer on iridium-doped graphene is enhanced five times compared to a free Mn trimer. This enhancement is attributed to the fixed long bond and the C (3v) symmetry of the Mn trimer constrained by the iridium-doped graphene.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xiaoben Zhang, Zhimin Li, Wei Pei, Gao Li, Wei Liu, Pengfei Du, Zhen Wang, Zhaoxian Qin, Haifeng Qi, Xiaoyan Liu, Si Zhou, Jijun Zhao, Bing Yang, Wenjie Shen
Summary: This study reveals the different effects of rutile and anatase phases on the reshaping and redispersion of Pt nanoparticles, achieving opposite catalytic activities by tuning their restructuring behaviors. This provides an effective route for designing catalysts with controlled catalytic structures and reactivities.
Article
Materials Science, Multidisciplinary
Shi-Qi Li, Chuan He, Hongsheng Liu, Luneng Zhao, Xinlong Xu, Maodu Chen, Lu Wang, Jijun Zhao, Junfeng Gao
Summary: 2D materials, particularly Janus III chalcogenide monolayers, show great potential for nonlinear optical response, especially second harmonic generation (SHG). In this study, the SHG responses of nine Janus structures were systematically evaluated, and GaInTe2 exhibited extremely high out-of-plane SHG response, making it promising for ultraviolet NLO devices.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Chemistry, Physical
Yan Zhu, Yinlu Gao, Xue Jiang, Jijun Zhao
Summary: In this theoretical study, the effect of vacancy defects on the magnetic properties of vanadium diselenide monolayers was examined. The results showed that the presence of Se vacancies led to weaker ferromagnetic coupling and a lower Curie temperature in VSe2.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Ying Zhao, Qinxi Liu, Xue Jiang, Jijun Zhao
Summary: This study proposes a two-dimensional material, VNI, with both ferromagnetism and ferroelasticity. The dynamic, mechanical, and thermal stabilities of VNI are confirmed through calculations and simulations. The VNI monolayer exhibits a sizable in-plane magnetic anisotropic energy and a moderate ferroelastic switching barrier, with the magnetic anisotropy axis being adjustable through reversible ferroelastic strain. These findings provide insights for the design of nonvolatile-memory devices.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Yang Xiao-Wei, She Jie, Zhou Si, Zhao Ji-Jun
Summary: The study investigated the excited states and fluorescence properties of boron nitride cage clusters and other fullerene-like clusters through calculations, revealing that these clusters can emit light in the visible range with emission colors including red, orange, blue, and violet. The fluorescence characteristics vary with cluster size and elemental composition changes, affecting the emission wavelength and energy gap of excited states.
ACTA PHYSICA SINICA
(2022)
Article
Materials Science, Multidisciplinary
Chaoyu Li, Shengru Han, Zhifeng Liu, Jijun Zhao
Summary: Using first-principles calculations, this study identifies two extreme states in a synthesized binary fulleride, a superatomic Dirac state and a flat band with extreme effective mass. The coexistence of these states in a semiconductor opens the possibility of constructing Dirac field-effect devices with ultrafast carrier transport.
Article
Chemistry, Multidisciplinary
Yanxia Wang, Qinxi Liu, Xue Jiang, Yi Wang, Jijun Zhao
Summary: In this study, 2D half-metallic antiferromagnets (HMAFs) with both 100% spin polarization and zero net magnetic moment were achieved by alloying Nb with Mn in a 2D inorganic material. The results demonstrate the possibility of designing more 2D HMAFs and advancing next-generation antiferromagnetic spintronic devices.
Article
Chemistry, Physical
Xiaolong Wang, Weiwei Gao, Jijun Zhao
Summary: The study found that applying strain can adjust the excitonic properties of bilayer black phosphorene, changing the contribution of excitons to optical absorption and altering the shape of the first exciton. Strain can reduce the non-adiabatic coupling between VBM and CBM, increasing carrier lifetime.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jie Sheng, Jingshan He, Dun Ma, Yuanbo Wang, Wu Shao, Tian Ding, Ronghao Cen, Jingwen He, Zhihao Deng, Wenjun Wu
Summary: This study presents an innovative approach to improve the photovoltaic conversion characteristics and stability of perovskite solar cells through carbon electrode interface modification. By in-situ polymerization and carbonization on the surface of nano-graphite, a dendritic structure carbon electrode is formed, reducing the work function and aligning the energy levels with perovskite. This leads to improved charge and hole collection efficiency, resulting in increased photovoltaic conversion efficiency. Furthermore, the modified carbon electrode-based perovskite solar cells exhibit exceptional stability, maintaining high efficiency even without encapsulation.
Article
Chemistry, Physical
Guodong Shi, Jian Song, Xiaoxiao Tian, Tongtong Liu, Zhanjun Wu
Summary: This study demonstrates the improvement of mechanical properties and reduction of coefficient of thermal expansion (CTE) in graphene oxide (GO)/epoxy (EP) nanocomposites by enhancing the interface between GO and EP through functionalization and incorporating rigid-flexible interphases. The results reveal that the SiO2-PEA-GO hybrid exhibits better strengthening and toughening effects, as well as lower CTE, compared to the PEA-GO hybrid due to the presence of rigid-flexible interfaces with higher bonding strength and better energy dissipation mechanisms. Additionally, the nanocomposites with longer polyetheramine (PEA) molecules in the rigid-flexible interphases demonstrate higher strength and toughness, while maintaining a lower CTE. This work provides a promising strategy for constructing adjustable flexible-rigid interfacial structures and offers potential in developing GO/EP nanocomposites with high mechanical properties and low CTE.
Article
Chemistry, Physical
Rafal Janus, Sebastian Jarczewski, Jacek Jagiello, Piotr Natkanski, Mariusz Wadrzyk, Marek Lewandowski, Marek Michalik, Piotr Kustrowski
Summary: In this study, a facile procedure for the synthesis of CMK-1 and CMK-2 carbon replicas was developed. The method utilizes basic laboratory equipment and a renewable carbon source, and operates under mild conditions. The resulting carbon mesostructures exhibit exquisite replication fidelity and structural homogeneity, making them suitable for applications in various fields.
Article
Chemistry, Physical
Anqi Wang, Connor J. MacRobbie, Alex Baranovsky, Jean-Pierre Hickey, John Z. Wen
Summary: In this study, a novel polymer-free nanothermite aerogel with a wide range of nanoparticle loading was fabricated via a new additive manufacturing process. The SEM images showed a unique porous structure formed by extra thin rGO sheets, wrapping individual nanothermite clusters. The DSC-TGA results and high-speed combustion videos confirmed the enhanced energetic performance of the printed specimen.
Article
Chemistry, Physical
Wanze Wu, Misheng Zhao, Shiwei Miao, Xiaoyan Li, Yongzhong Wu, Xiao Gong, Hangxiang Wang
Summary: Superhydrophobic solar-driven interfacial evaporator is an energy-efficient technology for seawater desalination, which is easily fabricated using robust photothermal superhydrophobic coating and substrate. The created bifunctional coating on the melamine sponge substrate shows stable and highly efficient photothermal and superhydrophobic performance for seawater desalination. This superhydrophobic solar-driven interfacial evaporator is expected to have wide applications in seawater desalination.
Article
Chemistry, Physical
Zichen Xiang, Zhi Song, Tiansheng Wang, Menghang Feng, Yijing Zhao, Qitu Zhang, Yi Hou, Lixi Wang
Summary: This study presents a co-electrospinning synthesis strategy to fabricate lightweight and porous Co@C composite nanofibres with wideband microwave attenuation capacity. The addition of MOF-derived Co additives enhances the low-frequency absorption performance.
Article
Chemistry, Physical
J. Snow, C. Olson, E. Torres, K. Shirley, E. Cazalas
Summary: This study investigates the use of a perovskite-based graphene field effect transistor (P-GFET) device for X-ray detection. The sensitivity and responsivity of the device were found to be influenced by factors such as X-ray tube voltage, current, and source-drain voltage. Simulation experiments were conducted to determine the dose rate and energy incident on the device during irradiation.
Article
Chemistry, Physical
Zuzana Jankovska, Lenka Matejova, Jonas Tokarsky, Pavlina Peikertova, Milan Dopita, Karolina Gorzolkova, Dominika Habermannova, Michal Vastyl, Jakub Belik
Summary: This study provides new insights into microwave-assisted pyrolysis of scrap tyres, demonstrating that it can produce microporous carbon black with potential application in xylene adsorption. Compared to conventional pyrolysis, microwave pyrolysis requires less time and energy while maintaining similar adsorption capacity.
Article
Chemistry, Physical
Max Bommert, Bruno Schuler, Carlo A. Pignedoli, Roland Widmer, Oliver Groning
Summary: A detailed understanding of the interaction between molecules and two-dimensional materials is crucial for incorporating functional molecular films into next-generation 2D material-organic hybrid devices. This study compares the energy level alignment of different-sized fullerenes on a Moire superstructure and finds that C-84 fullerenes can be either neutral or negatively charged depending on slight variations of the electrostatic potential. This discovery suggests a new path to achieve ambipolar charge transfer without overcoming the electronic gap of fullerenes.
Article
Chemistry, Physical
Yuanjing Cheng, Xianxian Sun, Ye Yuan, Shuang Yang, Yuanhao Ning, Dan Wang, Weilong Yin, Yibin Li
Summary: The dual-structure aerogel (GS) consisting of flexible silica fibers and graphene honeycomb structures exhibits excellent resilience, flexibility, and reliability. It also shows remarkable wave absorbing performance, making it an ideal candidate for microwave absorption applications such as flexible electronics and aerospace.
Article
Chemistry, Physical
Shuyu Fan, Yinong Chen, Shu Xiao, Kejun Shi, Xinyu Meng, Songsheng Lin, Fenghua Su, Yifan Su, Paul K. Chu
Summary: Graphene coatings are promising solid lubrication materials due to their mechanical properties. This study presents a new method for in situ deposition of high-quality graphene coatings on hard substrates using NiCo solid solution and competitive reaction strategies. The graphene coating deposited on substrates with deep NiCo solid solution demonstrates superior low-friction and durability.
Article
Chemistry, Physical
Mengdi Wang, Sanyin Qu, Yanling Chen, Qin Yao, Lidong Chen
Summary: The improved thermoelectric properties of conducting polymers are achieved by selectively capturing single-walled carbon nanotubes (SWNTs) in a conducting polymer film, leading to increased carrier mobility and reduced thermal conductivity. The resulting composite film exhibits significantly higher electrical conductivity and lower thermal conductivity compared to films with a mixture of SWNTs. This work provides a convenient and efficient method to enhance the thermoelectric properties of conducting polymers.
Review
Chemistry, Physical
Heng Wei, Weihua Li, Kareem Bachagha
Summary: This article reviews the research progress of carbon nanotube-based microwave absorbing materials (MAMs) in recent years, covering the fundamental theory, design strategies, synthesis methods, and future development directions.
Article
Chemistry, Physical
Chenguang Shi, Junlong Huang, Zongheng Cen, Tan Yi, Shaohong Liu, Ruowen Fu
Summary: This study developed a high-performance Li metal host material, which achieved dendrite-free Li deposition with a low nucleation overpotential and high Coulombic efficiencies through the combination of Ti3C2-g-PV4P sheets and Ag nanoparticles. The full cells assembled with the Li@host anode and LiFePO4 cathode exhibited high discharge capacity and excellent cycling stability, demonstrating a perspective design for future energy storage devices.
Article
Chemistry, Physical
Tomotaro Mae, Kentaro Kaneko, Hiroki Sakurai, Suguru Noda
Summary: A new partial prelithiation method for SiO/C-CNT electrodes was developed, which showed reduced irreversible capacity and achieved high energy densities with good reversibility. The method allows for precise control of the degree of prelithiation and is applicable to various chemistries.
