Review
Chemistry, Multidisciplinary
Sandhya Venkateshalu, Gracita M. Tomboc, Byeongyoon Kim, Jinghong Li, Kwangyeol Lee
Summary: This review provides an overview of the research progress on ordered double transition metal MXenes, focusing on their structure and properties, and elaborating on the synthesis and the effect of fine-tuning on their electrochemical performance. The future research directions and current challenges faced by these emerging MXenes are also proposed.
Article
Chemistry, Multidisciplinary
Wen-Li Chang, Zi-Qi Sun, Zi-Meng Zhang, Xiao-Ping Wei, Xiaoma Tao
Summary: Using first-principles calculations, the stability and electronic properties of two-dimensional double transition metal MXenes ScYCT2 (T=F, OH) are investigated. The semiconductor properties of ScYCF2 and ScYC(OH)2 are determined, and their thermoelectric properties are studied. The results show that both ScYCF2 and ScYC(OH)2 have high thermoelectric properties, with ScYC(OH)2 exhibiting the highest power factor and maximum ZT value. The study reveals the potential of ScYCF2 and ScYC(OH)2 as thermoelectric materials in the 300-900 K range, providing theoretical support for further experimental research.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Li Wang, Wen-Li Chang, Zi-Qi Sun, Zi-Meng Zhang
Summary: Using first-principle calculations combined with the Boltzmann transport theory, the thermoelectric properties of Y2CT2 (T = O, F, OH) MXenes were studied. The results provide valuable insights into the optimal power factors for different carrier types and suggest that Y2CF2 has the potential to be a medium-temperature thermoelectric material.
Article
Chemistry, Physical
Tianyu Bai, Haoliang Liu, Baiyi Chen, Yiding Qiu, Haojie Dong, Kai Wu, Yonghong Cheng, Bing Xiao
Summary: The energy storage properties and ion diffusion dynamics of different metal ions on various i-MXene materials were predicted using first-principles calculations. The results show that the bare (Mo2/3Sc1/3)(2)C and (Mo2/3Sc1/3)(2)CO2 materials are suitable for anodes in alkaline (earth) metal ion batteries and supercapacitors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Youwei Zhang, Xingzhu Chen, Arramel, Kwaw Blankson Augustine, Peng Zhang, Jizhou Jiang, Qi Wu, Neng Li
Summary: The study investigated four types of van der Waals structures using density functional theory calculations, and found that Ti2CO2@MoS2 has the lowest sliding energy barrier. The focus was on the friction behaviors and contributing factors of Ti2CO2@MoS2 interlayer, revealing a positive correlation between friction coefficient and normal force, as well as the intrinsic connection between friction and charge interaction at heterogeneous interfaces.
Article
Materials Science, Multidisciplinary
Veenu Mehta, Hardev S. Saini, Sunita Srivastava, Manish K. Kashyap, K. Tankeshwar
Summary: The electrochemical characteristics of N-based single and double transition metal V2N/CrVN monolayers were examined. The results showed that both V2N and CrVN monolayers are thermally stable and have a high specific capacity for Li-ion adsorption. The replacement of V-layer by Cr-atomic layer reduces the energy barrier and enhances the cycling rate of the batteries. In addition, the calculated average working voltage of V2N/CrVN monolayers suggests their potential as anode materials in Li-ion batteries.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Ceramics
Rahul Jayan, Aniruddh Vashisth, Md Mahbubul Islam
Summary: In this study, the structural, elastic, and electronic properties of various pristine and oxygen-functionalized double transition metal MXenes were investigated using first-principles-based density functional theory calculations. The results show that the oxygen-functionalized MXenes exhibit improved elastic and electronic properties. This study provides guidance for future investigations on the mechanical properties of double transition metal MXenes for their targeted applications in structural nanocomposites.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Nanoscience & Nanotechnology
Ravuri Syamsai, Andrews Nirmala Grace, Ganesan Anandha Babu, Kamala Bharathi Karuppanan, Senthil Kumar Eswaran, Mani Navaneethan
Summary: Double-ordered titanium tantalum carbide MXene nanosheets were successfully synthesized with a hexagonal crystal structure and 2D layered morphology. HF etching effectively removed the intermediate aluminum layers. The synthesized MXenes demonstrated improved thermal stability and high electrical conductivity, with a decrease in thermal diffusivity with temperature. The electrochemical properties showed that the double-ordered MXene nanosheets had a specific capacitance of around 200 F/g, with a capacitance retention of 80% over 30 days in 1 M H2SO4.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Physical
S. Ozcan, B. Biel
Summary: By using density functional theory, we find that all 36 possible functionalized elements in the Janus MXT family show good stability, excellent mechanical flexibility under large strain, and some exhibit semiconductor or ferromagnetic properties, which have promising applications in nano- and optoelectronics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Qiuni Zhao, Wenzhe Zhou, Mingxiang Zhang, Yang Wang, Zaihua Duan, Chaoliang Tan, Bohao Liu, Fangping Ouyang, Zhen Yuan, Huiling Tai, Yadong Jiang
Summary: This study proposes a highly active double transition metal titanium molybdenum carbide (Mo2TiC2Tx) with strong surface adsorption for NO2 gas sensing and further couples it with molybdenum disulfide (MoS2) to construct an edge-enriched heterostructure. The Mo2TiC2Tx/MoS2 gas sensor exhibits outstanding response and selectivity towards NO2 due to its strong adsorption, rich adsorption sites, and coupling interface. It also demonstrates sensitivity, detection limit, and reversibility at room temperature, making it suitable for gas leakage detection and dangerous warning.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Andreas Rosenkranz, Maria Clelia Righi, Anirudha V. V. Sumant, Babak Anasori, Vadym N. N. Mochalin
Summary: The large and rapidly growing family of 2D early transition metal carbides, nitrides, and carbonitrides (MXenes) has attracted significant interest in the materials science and chemistry communities. MXenes have demonstrated outstanding potential in various applications and their research on friction and wear performance is rapidly growing. In this perspective, the most promising results in MXene tribology are summarized, future important problems are outlined, and methodological recommendations are provided.
ADVANCED MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Rajalakshmi Sakthivel, Murugan Keerthi, Ren-Jei Chung, Jr-Hau He
Summary: Heterostructures of two-dimensional materials have unique properties due to electronic structure modification at the interface, and can be used in various biosensors, showing great potential for applications.
PROGRESS IN MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
M. Arslan Shehzad, Paul Masih Das, Alexander C. Tyner, Matthew Cheng, Yea-Shine Lee, P. Goswami, Roberto Dos Reis, Xinqi Chen, Vinayak P. Dravid
Summary: Layered and planar molybdenum carbide structures were synthesized using a diffusion-mediated growth method. The difference in catalyst thickness at the edge and center led to enhanced molybdenum diffusion, which played a crucial role in determining the structure of the carbide. This study contributes to a broader understanding of metal diffusion in the growth of MXenes.
Article
Nanoscience & Nanotechnology
Yingqi Chen, Xinkai Shen, Fen Liu, Guoxiang Wang, Andriy Lotnyk
Summary: This work reports the preparation and properties of double-layered GeTe/Sb2Te heterostructures that exhibit remarkable improvement in thermoelectric performance compared to single layer systems. By tuning layer thickness ratios, the reduction of transition temperatures and lowering in the resistance drift can be also achieved. Thermal heating of the amorphous heterostructures reveals intermixing between the layers, which results in the formation of GeSb2Te4 as the first phase and the crystallization of GeTe layer at higher temperatures. The crystallization process led to the increase in electrical conductivity of the heterostructures. Moreover, the newly formed GeSb2Te4/GeTe interfaces induce the strong energy barrier to block carriers, thus contributing to the increased Seebeck coefficient and power factor.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Multidisciplinary
Shuhao Tian, Juanjuan Huang, Hongcen Yang, Guo Liu, Qi Zeng, Di Wang, Xiao Sun, Kun Tao, Guohan Liu, Shanglong Peng
Summary: In this paper, a self-supporting multicomponent hierarchical network aerogel is proposed as the modified cathode for lithium sulfur batteries. It can effectively improve the efficiency and cycle stability of the batteries.
Article
Physics, Applied
Jijun Ding, Yanxin Jin, Haixia Chen, Haiwei Fu, Chao Xu, Bing Xiao
Summary: This study investigates the adsorption properties of boron- and phosphorus-doped graphene and ZnO monolayer heterojunctions. The results show that the doped heterojunctions have better adsorption characteristics compared to the undoped heterojunction. The study also suggests a new approach to regulate the electronic and adsorption properties of the heterojunctions by adjusting the gas concentration. Additionally, the study explores the possibility of opening the bandgap and forming p-n and n-n junctions through atom doping.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Zhiwei Cheng, Bin Zhao, Yu-Jie Guo, Lianzheng Yu, Boheng Yuan, Weibo Hua, Ya-Xia Yin, Sailong Xu, Bing Xiao, Xiaogang Han, Peng-Fei Wang, Yu-Guo Guo
Summary: This study presents a strategy based on the synergetic effect of multiple selected metal ions to improve the performance of P2-type cathodes. The results demonstrate that the contribution of multi-metal ions converts the unfavorable and large-volume phase transition into a moderate structure, leading to enhanced electrode performance. The P2-Na0.7Li0.03Mg0.03Ni0.27Mn0.6Ti0.07O2 composite electrode exhibits high reversible capacity, cycling stability, and rate performance, and the full cell with a hard carbon anode achieves a high energy density.
ADVANCED ENERGY MATERIALS
(2022)
Article
Physics, Applied
Xinyu Gao, Nan Li, Andreas Kyritsakis, Mihkel Veske, Chengye Dong, Kai Wu, Bing Xiao, Flyura Djurabekova, Yonghong Cheng
Summary: In this study, multiscale-multiphysics simulations were conducted to investigate the structural evolution and thermal runaway process of W, Mo, and Cu nanotips under high electric fields. The critical electric field values for Cu, Mo, and W nanotips were predicted, and the boiling point of the metal was found to be a good indicator for the initiation of thermal runaway. The structural thermal runaway process for refractory metals like W and Mo was determined by the growth, sharpening, and thinning of small protrusions under high electric stress, while the intense atomic evaporation of Cu nanotips was caused by the ejection of large droplets generated by recrystallization and necking at the apex region.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Electrochemistry
Yuting Yin, Haoliang Liu, Fei Shen, Jiadong Zuo, Hong Guo, Bing Xiao, Xiaogang Han
Summary: This study investigates the nucleation and morphology control of lithium metal deposition through experiments and calculations. It is found that, on the modified amorphous AlN-coated copper current collector, lithium metal nucleates as a two-dimensional island rather than a dendritic structure. This approach achieves smooth and uniform lithium deposition, leading to improved cycling stability and Coulombic efficiency.
ELECTROCHIMICA ACTA
(2022)
Article
Materials Science, Multidisciplinary
Xianghui Feng, Nan Li, Baiyi Chen, Chao Zeng, Tianyu Bai, Kai Wu, Yonghong Cheng, Bing Xiao
Summary: The reaction thermodynamics for synthesizing the 312 and 413 o-MAX phases using powder metallurgy were investigated, and the validity of the method was verified by experimental results. The formability of each phase was evaluated, and it was found that the 413 o-MAX phase is less stable and less formable compared to the 312 phase. The optimal synthetic routes were predicted for all stable phases.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Ceramics
Mengdi Gan, Xiaoyu Chong, Wei Yu, Bing Xiao, Jing Feng
Summary: Rare-earth tantalates (RETaO4) are promising thermal barrier coating (TBC) materials with low thermal conductivity, but the mechanism behind this property remains unclear. This study compares the thermal transport properties of monoclinic (m)-RETaO4 (RE = Y, Eu, Gd, Dy, Er) with ZrO2 to reveal the mechanism of low lattice thermal conductivity. The results show that strong anharmonicity and large scattering rate in m-RETaO4, derived from strong ionic bonding in the crystal structure and strong anti-crossing property of acoustic-optical phonon branches in phonon dispersion, contribute to its lower thermal conductivity compared to ZrO2. Distortion degree and stretching force constant are suggested as descriptors to screen RETaO4 with relatively lower thermal conductivity.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Physics, Applied
Xinyu Gao, Nan Li, Zifeng Song, Kai Wu, Yonghong Cheng, Bing Xiao
Summary: Multi-scale and multi-physics simulations were conducted to investigate nano-emitters composed of FCC (Al, Cu and Au), BCC (V, Mo and W) and HCP (Ti, Zn and Zr) metals, using hybrid electrodynamics coupled with molecular dynamics-particle in cell simulations (PIC-ED-MD). It was found that the tilting of the nano-emitter at low temperature and small electric field (E-field) is mainly caused by the movement of partial dislocations or elastic local distortions of atomic registries. At high E-field, resistive heating leads to direct melting of the nano-emitter apex. The critical E-field strength of metal nano-emitters is strongly correlated with structural parameters, thermodynamic quantities and phase transition temperatures, allowing for the prediction of critical E-field values using linear fitting or regression models.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Xuewen Zhao, Mengyue Gu, Rui Zhai, Yuhao Zhang, Mengting Jin, Yanhao Wang, Jiangfan Li, Yonghong Cheng, Bing Xiao, Jinying Zhang
Summary: Recently confirmed violet phosphorus (VP) has unique photoelectric, mechanical, and photocatalytic properties. By substituting antimony for some phosphorus atoms in VP crystals, the physical and chemical properties are modified, resulting in significantly enhanced photocatalytic hydrogen evolution performance.
Article
Chemistry, Physical
Junyi Yin, Haoliang Liu, Peng Li, Xiang Feng, Minghui Wang, Chenyang Huang, Mingyan Li, Yaqiong Su, Bing Xiao, Yonghong Cheng, Xin Xu
Summary: Aqueous zinc ion batteries (AZIBs) are gaining increasing attention for large-scale energy storage systems due to their safety, low cost, and scalability. Unfortunately, the use of zinc metal anode in AZIBs is hindered by side reactions, dendrite growth, and hydrogen evolution. In this study, the introduction of trifunctional tranexamic acid (TXA) into the electrolyte is proposed to enhance the anode/electrolyte interface and regulate the solvation structure of zinc ions. The experimental and simulation results demonstrate the crucial role of TXA in controlling the anode interface chemistry and electrolyte environment, leading to improved performance and stability of AZIBs.
ENERGY STORAGE MATERIALS
(2023)
Article
Computer Science, Interdisciplinary Applications
Xianghui Feng, Nan Li, Kai Wu, Yonghong Cheng, Bing Xiao
Summary: Thermo-lp is a computational program that evaluates the thermodynamic formability of MAX phases at finite temperature. It uses phonon density of states and electron density of states as inputs to calculate the Gibbs free energy. Thermo-lp employs linear programing optimization algorithm to assess the thermodynamic stability and optimize the synthetic pathways. The program's capabilities are demonstrated using the example of Cr2TiAlC2 o-MAX compound.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Ziang Jing, Xianghui Feng, Yiding Qiu, Nan Li, Kai Wu, Yonghong Cheng, Bing Xiao
Summary: Through high-throughput experiments, we have successfully predicted the electrical and thermal conductivities of double-transition-metal o-MXenes. 225 double-transition-metal o-MXenes with different combinations, surface terminations, and structural types were calculated. It was found that the electrical conductivities of all investigated o-MXenes were in the range of 10(5) to 10(7) S/m, indicating their good electron conductivity. In terms of thermal conductivity, surface functionalized o-MXenes were dominated by electron thermal conduction, while lattice thermal conductivity was comparable to electron thermal conduction in intrinsic o-MXenes. Surface terminations had a significant influence on phonon and electron transport properties. O-termination tended to produce semiconducting o-MXenes, while OH-termination effectively reduced the lattice thermal conductivity of o-MXenes. Dozens of o-MXenes were predicted to be potentially excellent thermoelectric materials for the first time, with Seebeck coefficients higher than 100μV/K and ZT values larger than 0.5 at room temperature.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Multidisciplinary
Nan Li, Kai Wu, Yonghong Cheng, Bing Xiao
Summary: In this work, the quantum effects of space charge on electron field emission in metal-vacuum-metal nanogaps were studied. A self-consistent solution of the one-dimensional Poisson-Schrodinger equation and the Wentzel-Kramers-Brillouin-Jeffreys model was obtained using an in-house software. The effects of space charge field components and exchange-correlation functionals on the field emission characteristics were analyzed for different emission regimes.
FRONTIERS IN PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Lei Fu, Jun Zhou, Zilin Zhou, Bing Xiao, Nithima Khaorapapong, Yunqing Kang, Kai Wu, Yusuke Yamauchi
Summary: Efficient and durable electrocatalysts made from nanosized nonprecious-metal-based materials have gained attention for their potential use in the oxygen evolution reaction (OER). In this study, CoP nanoparticles enclosed within a CoFeP shell (CoP/CoFeP) were fabricated. The CoFeP shell with a mesoporous structure allows for effective mass transport, abundant active sites, and accessibility of the hybrid interfaces between CoP and CoFeP. As a result, the encapsulated CoP/CoFeP nanocubes demonstrate excellent OER catalytic activity, outperforming reference hollow CoFeP nanocubes and commercial RuO2. Experimental characterization and theoretical calculations indicate that the CoP/CoFeP structure with a Fe-doped shell facilitates electronic interactions between CoP and CoFeP, and promotes structural reconstruction, exposing more active sites and enhancing the OER performance. This study aims to inspire further research on nonprecious-metal catalysts with tailored nanostructures and electronic properties for the OER.
Article
Nanoscience & Nanotechnology
Mengting Liu, Bin Wu, Duo Si, Haojie Dong, Kai Chen, Lu Zheng, Xin-Yu Fan, Lianzheng Yu, Bing Xiao, Shulei Chou, Yao Xiao, Peng-Fei Wang
Summary: By substituting Mg2+ for Na0.67Ni0.33Mn0.67O2 and forming hollow rodlike structures, the structure stability and sodium ion diffusion dynamics of P2-type NaxTMO2 can be improved, leading to enhanced rate capability and cycling stability for sodium-ion storage.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Baiyi Chen, Haoliang Liu, Tianyu Bai, Zifeng Song, Jinan Xie, Kai Wu, Yonghong Cheng, Bing Xiao
Summary: We conducted a comprehensive density functional theory investigation on the structural stability and electrochemical properties of boridenes as anode materials in rechargeable alkaline (earth) metal-ion batteries. The results show that Mo4/3B2 and Mo4/3B2O2 monolayers can accommodate various metal ions and form stable multi-layer adsorption structures. The bare Mo4/3B2 monolayer exhibits higher gravimetric capacities than Mo4/3B2O2 monolayer.
