Article
Chemistry, Physical
Jianze Wu, Bao Liu, Xiaoying Xia, Zhaoxin Wang, Yongfan Zhang, Shuping Huang
Summary: In this research, the properties of GaN monolayer, defective GaN monolayer with N vacancies (GaN-VN), and van der Waals heterostructures composed of them and graphene (GaN/graphene, GaN-VN/graphene) are systematically investigated using density functional theory. The calculations show that GaN transforms into a metal in the presence of nitrogen-vacancy defects, leading to improved lithium adsorption and electron motion. Additionally, the presence of the heterostructure and built-in electric field enhances electron and ion conductivity. These materials have higher maximum theoretical capacities compared to conventional graphite anode materials.
SURFACES AND INTERFACES
(2023)
Article
Energy & Fuels
Wenxue Zhang, Jiahui Zhang, Cheng He, Tongtong Li
Summary: The study using density functional theory (DFT) calculations reveals that the Janus SnSSe/G heterostructures show great potential as anode materials for Li-ion batteries, with enhanced conductivity, structural stability, low energy barriers for Li atom diffusion, and high storage capacity.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Jianguang Xu, Qiang Wang, Boman Li, Wei Yao, Meng He
Summary: This study reports a novel two-dimensional TSAC nanosheets, obtained by exfoliating their bulk counterpart, which exhibit promising electrochemical performance in lithium-ion batteries. The enhanced performance of TSAC nanosheets is attributed to their fast Li-ion transport, large surface area, and small charge transfer resistance.
Article
Biochemistry & Molecular Biology
Mihaela-Ramona Buga, Adnana Alina Spinu-Zaulet, Cosmin Giorgian Ungureanu, Raul-Augustin Mitran, Eugeniu Vasile, Mihaela Florea, Florentina Neatu
Summary: Porous silica-based materials show promise as an alternative to graphite anodes for Li-ion batteries, but face challenges such as low coulombic efficiency and irreversible capacity losses. The main strategy to address these challenges is the preparation of carbon-coated SiO2 composites, where the carbon thin layer effectively reduces interfacial impedance.
Article
Chemistry, Physical
Lingxiao Luo, Shuangshuang Tan, Zhipeng Gao, Xiaofang Yang, Junyao Xu, Guangsheng Huang, Jingfeng Wang, Fusheng Pan
Summary: This study proposes a two-dimensional VO2/VS2 heterostructure as a cathode material for rechargeable magnesium batteries. The VO2/VS2 heterostructure exhibits improved discharge voltage and specific capacity, as well as fast Mg2+ diffusion kinetics. Theoretical calculations demonstrate that the VO2/VS2 heterostructure has the potential to deliver high rate performance and high theoretical energy density in practical applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Lingxiao Luo, Shuangshuang Tan, Zhipeng Gao, Xiaofang Yang, Junyao Xu, Guangsheng Huang, Jingfeng Wang, Fusheng Pan
Summary: In this study, a two-dimensional VO2/VS2 heterostructure is proposed as a cathode material for rechargeable magnesium batteries, which has fast Mg2+ diffusion kinetics and high energy density. The results show that the VO2/VS2 heterostructure has a higher discharge voltage and specific capacity compared to traditional VS2 materials, making it a promising candidate for high-energy and high-rate 2D heterostructure cathode materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Bo Liu, Tianyu Gao, Peiguang Liao, Yufeng Wen, Mingjia Yao, Siqi Shi, Wenqing Zhang
Summary: Graphene has been used as a conductive substrate to improve the electrochemical performance of layered VS2 as an anode material for lithium-ion batteries, showing promising results in terms of structural stability, adsorption strength, specific capacity, open-circuit voltage, and ion diffusion barriers. This research provides valuable insights for the experimental setup of a VS2/graphene nanocomposite anode material for ultra-high rate and high-specific capacity Li/Na-ion batteries.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Zishuang Cheng, Xiaoming Zhang, Hui Zhang, Jianbo Gao, Heyan Liu, Xiao Yu, Xuefang Dai, Guodong Liu, Guifeng Chen
Summary: Based on first-principles calculations, the NP monolayer demonstrates high storage capacity, fast diffusion rate, and good stability, making it a potential candidate as an electrode material for Li-/Na-ion batteries.
APPLIED SURFACE SCIENCE
(2021)
Article
Energy & Fuels
Shibu P. Varghese, Binson Babu, Vishnu Surendran, Dijo Damien, Rosy Antony, Manikoth M. Shaijumon
Summary: In this study, a large-scale synthesis of gamma-MnOOH-rGO nanocomposite as a potential anode material for Li-ion batteries was reported. The nanocomposite showed enhanced electrochemical performance and faster Li-ion kinetics. Furthermore, a full-cell Li-ion capacitor fabricated with gamma-MnOOH-rGO nanocomposite as the anode exhibited excellent energy density, power density, and capacity retention.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Chemistry, Physical
Xiaojie He, Ruichen Wang, Huimin Yin, Yongfan Zhang, Wenkai Chen, Shuping Huang
Summary: Transition metal sulfides, particularly 1T-MoS2, have been explored as promising anode materials for rechargeable batteries due to their high electrical conductivity, thermal stability, and excellent electrochemical performance. Density functional theory calculations reveal strong binding between metal ions and 1T-MoS2, along with good ion diffusion rates and appropriate open-circuit voltages and specific capacities. Thus, 1T-MoS2 demonstrates great potential as an anode material for lithium-ion, sodium-ion, and magnesium-ion batteries.
APPLIED SURFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Antunes Staffolani, Hamideh Darjazi, Gilberto Carbonari, Fabio Maroni, Serena Gabrielli, Francesco Nobili
Summary: The composite anode material based on Fe3O4 and reduced graphene oxide shows high specific capacities and outstanding cycling stability, attributed to the synergistic effect of nanostructured Fe3O4 morphology and inter-particle conductivity of graphene nanosheets. The exceptional capacity delivered at high rates suggests potential application in high-power systems.
Article
Nanoscience & Nanotechnology
Oleg A. Drozhzhin, Vladislav V. Grigoryev, Anastasia M. Alekseeva, Ruslan R. Samigullin, Dmitry A. Aksyonov, Olga Boytsova, Dmitry Chernyshov, Victor V. Shapovalov, Alexander A. Guda, Alexander Soldatov, Keith J. Stevenson, Artem M. Abakumov, Evgeny Antipov
Summary: Ti2Nb2O9 with a pseudo-2D layered morphology synthesized via ion exchange route exhibits a highly reversible capacity of 200 mAh g(-1) and shows a single-phase (de)lithiation mechanism with 4.8% unit cell volume change. Operando X-ray absorption near-edge structure (XANES) experiment reveals simultaneous Ti4+/Ti3+ and Nb5+/Nb4+ reduction/oxidation within the whole voltage range, showing great potential as a negative electrode material in high-performance LIBs.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Chu Xiao, Xianqiong Tang, Jinfeng Peng, Yanhuai Ding
Summary: Monolayer BSi has been predicted as a phonon-mediated superconductor and has been studied for its potential as an anode material for rechargeable batteries. The theoretical capacities of monolayer BSi towards Li and Mg storage are 1374 mAhg(-1) and 2749 mAhg(-1) respectively, with controllable volume change and high ion diffusion rate ensuring high performance in Li and Mg-ion batteries. These results provide insight into the energy-storage mechanisms and potential applications of 2D BSi materials.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Chunmei Tang, Mengzhi Zhang, Kaixiao Zhang, Jiangfeng Gong
Summary: The BN/VS2 heterostructure shows better structural stability and mechanical stiffness as an anode material for lithium-ion batteries, with enhanced adsorption capacity for Li atoms and higher Li capacity compared to monolayer VS2 and graphene/VS2 heterostructure.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Multidisciplinary
Man Liu, Zishuang Cheng, Xiaoming Zhang, Yefeng Li, Lei Jin, Cong Liu, Xuefang Dai, Ying Liu, Xiaotian Wang, Guodong Liu
Summary: This paper explores the potential of using two-dimensional dumbbell silicene as an anode material for alkali metal ion batteries through density functional theory (DFT) calculations. The findings show that dumbbell silicene has negative adsorption energies for alkali metal ions, low energy barriers for ion diffusion, and high capacities as anode materials for Li-ion, Na-ion, and K-ion batteries. The results suggest that dumbbell silicene is an ideal anode material for these batteries, with high capacity, low open circuit voltage, and high ion diffusion kinetics.
Article
Biochemistry & Molecular Biology
Anton M. Manakhov, Elizaveta S. Permyakova, Natalya A. Sitnikova, Alphiya R. Tsygankova, Alexander Y. Alekseev, Maria V. Solomatina, Victor S. Baidyshev, Zakhar I. Popov, Lucie Blahova, Marek Elias, Lenka Zajickova, Andrey M. Kovalskii, Alexander N. Sheveyko, Philipp V. Kiryukhantsev-Korneev, Dmitry V. Shtansky, David Necas, Anastasiya O. Solovieva
Summary: The COVID-19 pandemic has highlighted the importance of efficient, low-cost materials for protecting people from viruses. This study investigates the use of nanofibers for air filtration and discovers that nanofibers coated with copper exhibit high antiviral activity. This finding is significant for the development of low-cost self-sanitizing surfaces and face masks, and it has implications for air filtration applications.
Article
Chemistry, Multidisciplinary
Seongjoon Lim, Shangke Pan, Kefeng Wang, Alexey Ushakov, Ekaterina Sukhanova, Zakhar Popov, Dmitry G. Kvashnin, Sergey Streltsov, Sang-Wook Cheong
Summary: By cleaving metallic Co-1/3 NbS2, researchers have demonstrated the ability to obtain a layer of controllable atomic charges on a periodic lattice and manipulate them to form a linear chain, which can be generalized to other combinations of intercalants and base matrices.
Article
Chemistry, Physical
Andrey M. Kovalskii, Ilia N. Volkov, Nikolay D. Evdokimenko, Olga P. Tkachenko, Denis V. Leybo, Ilya V. Chepkasov, Zakhar I. Popov, Andrei T. Matveev, Anton Manakhov, Elizaveta S. Permyakova, Anton S. Konopatsky, Alexander L. Kustov, Dmitri V. Golberg, Dmitry V. Shtansky
Summary: The catalytic performance of Au/h-BN(O) and Pt/h-BN(O) nanohybrids in CO oxidation and CO2 hydrogenation reactions were thoroughly analyzed, with Pt/h-BN(O) nanohybrids demonstrating higher catalytic activity. Additionally, the particle size and distribution of catalysts also have an impact on catalytic activity.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Physics, Multidisciplinary
E. Sukhanova, A. G. Kvashnin, M. A. Agamalyan, H. A. Zakaryan, Z. Popov
Summary: In this paper, two new two-dimensional nanostructures were predicted using an evolutionary algorithm and their electronic and optical properties were studied. It was found that these structures exhibit semiconducting behavior with broad absorption bands in the visible spectrum, making them promising materials for applications in photovoltaics and solar energy.
Article
Physics, Multidisciplinary
M. A. Aghamalyan, V. M. Aroutiounian, E. Sh Mamasakhlisov, E. Sukhanova, A. G. Kvashnin, Z. Popov, A. A. Zakaryan
Summary: In this work, the activity of different structures of two-dimensional transition metal chalcogenides in the presence of an H2O2 molecule was studied using first principles methods. The results showed that MoS2-T', WSe2-T', and W2Se3 materials exhibited the lowest adsorption energies, indicating their potential for gas sensing applications.
JOURNAL OF CONTEMPORARY PHYSICS-ARMENIAN ACADEMY OF SCIENCES
(2022)
Article
Chemistry, Physical
Aleksandr S. Oreshonkov, Ekaterina Sukhanova, Zakhar Popov
Summary: In this study, the Raman spectra of Janus structured two-dimensional transition metal dichalcogenides (TMDs) were analyzed using DFT calculations. The theoretical spectra provided accurate predictions for different polymorphs, which is important for studying the characteristics of MoSSe polymorphs and controlling the quality of synthesized materials.
Article
Chemistry, Multidisciplinary
Ilya V. Chepkasov, Ekaterina V. Sukhanova, Alexander G. Kvashnin, Hayk A. Zakaryan, Misha A. Aghamalyan, Yevgeni Sh. Mamasakhlisov, Anton M. Manakhov, Zakhar I. Popov, Dmitry G. Kvashnin
Summary: In this study, a novel ultrathin two-dimensional antiferromagnet V3S4 was computationally discovered, which shows stability, remarkable electronic properties, and great potential for magnetic gas sensing devices. The results indicate that V3S4 can be used as effective sensing materials for detecting NO2 and NO, and for catalytic applications requiring lower dissociation energy of O-2. The findings have significant implications for environmental protection and sustainable development.
Article
Chemistry, Physical
Anton S. Konopatsky, Vladislava V. Kalinina, Alena S. Savchenko, Denis Leybo, Ekaterina Sukhanova, Viktor S. Baidyshev, Zakhar Popov, Andrey Bondarev, Josef Polcak, Dmitry Shtansky
Summary: This study investigates the effect of heat treatment in a hydrogen atmosphere on the microstructure, adsorption, and magnetic properties of FePt/h-BN nanomaterials. The results show that FePt/h-BN nanomaterials have high adsorption capacity and controllable magnetic properties.
Article
Chemistry, Physical
Ekaterina V. Sukhanova, Viktor S. Baidyshev, Anton M. Manakhov, Abdulaziz S. Al-Qasim, Zakhar I. Popov
Summary: The utilization of H2S for hydrogen and sulfur production is a challenging task, but it offers an environmentally friendly energy source. Heterogeneous catalysis is the preferred method for H2S decomposition, with two-dimensional nanostructures showing promise due to their large contact surface area with the reagent. The cyclic functionalization of metal sulfides, particularly iron sulfides, has attracted special attention from experts.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Ekaterina V. Sukhanova, Nursultan E. Sagatov, Aleksandr S. Oreshonkov, Pavel N. Gavryushkin, Zakhar I. Popov
Summary: In this study, the stability and properties of Mo-based Janus 2D structures with Chevrel structures are investigated using density functional theory calculations. The S2Mo3I2 monolayer is found to be the most promising structure for photocatalytic water-splitting application due to its appropriate band alignment and ability to absorb visible light. The modulated Raman spectra can be used to verify the proposed structures experimentally.
Article
Nanoscience & Nanotechnology
Adilet N. Toksumakov, Georgy A. Ermolaev, Aleksandr S. Slavich, Natalia Doroshina, Ekaterina Sukhanova, Dmitry Yakubovsky, Alexander Syuy, Sergey M. Novikov, Roman Romanov, Andrey M. Markeev, Aleksandr S. Oreshonkov, Dmitry M. Tsymbarenko, Zakhar Popov, Dmitry G. Kvashnin, Andrey A. Vyshnevyy, Aleksey Arsenin, Davit A. Ghazaryan, Valentyn S. Volkov
Summary: Two-dimensional crystals are a promising platform for studying low-dimensional physics and manufacturing devices. Atomic sheets of non-van der Waals materials have recently been reported, reshaping our understanding of chemical bonds and enabling heterostructures with new functionality. In this study, we investigate the structure and optical properties of ultrathin non-van der Waals InGaS3 sheets produced by mechanical cleavage. Our calculations reveal the layered structure of the material and weak out-of-plane covalent bonds. The material exhibits a wide bandgap, high refractive index, and negligible losses in the visible and infrared spectral ranges, making it suitable for visible-range all-dielectric nanophotonics.
NPJ 2D MATERIALS AND APPLICATIONS
(2022)
Article
Biochemistry & Molecular Biology
Ekaterina V. Sukhanova, Liudmila A. Bereznikova, Anton M. Manakhov, Hassan S. Al Qahtani, Zakhar I. Popov
Summary: This study reports the computational modelling of a new A'-MoS2 structure and its application in both lithium-ion batteries and sodium-ion batteries. The A'-MoS2 material with its porous structure and ability to operate with lithium and sodium simultaneously exhibits promising adsorption properties and low diffusion barriers.
Article
Nanoscience & Nanotechnology
Denis Leybo, Konstantin L. Firestein, Nikolay D. Evdokimenko, Anastasia A. Ryzhova, Viktor S. Baidyshev, Ilya Chepkasov, Zakhar Popov, Alexander L. Kustov, Anton S. Konopatsky, Dmitri Golberg, Dmitry Shtansky
Summary: Fe/h-BN nanocatalysts were obtained by a combination of precipitation and high-energy ball-milling techniques, leading to structural changes beneficial for reaction activity.
ACS APPLIED NANO MATERIALS
(2022)
Article
Polymer Science
Julia V. Bondareva, Daniil A. Chernodoubov, Oleg N. Dubinin, Andrey A. Tikhonov, Alexey P. Simonov, Nikolay V. Suetin, Mikhail A. Tarkhov, Zakhar I. Popov, Dmitry G. Kvashnin, Stanislav A. Evlashin, Alexander A. Safonov
Summary: The efficiency of electronic devices increases with advancements in technology, but their miniaturization leads to overheating issues. This paper focuses on the use of polymer-boron nitride composite materials for efficient heat dissipation. 3D printing with digital light processing is utilized to create a model of a composite radiator with different boron nitride fillings. The results show potential applications of these additive manufactured composite materials in modern electronics.
Correction
Physics, Multidisciplinary
E. V. Sukhanova, A. G. Kvashnin, M. A. Agamalyan, H. A. Zakaryan, Z. I. Popov
