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Ting Yu, Yonghui Deng, Le Wang, R. Liu, Lijuan Zhang, B. Tu, Dongyuan Zhao (2007)
Ordered Mesoporous Nanocrystalline Titanium‐Carbide/Carbon Composites from In Situ Carbothermal ReductionAdvanced Materials, 19
Fang Liu, P. Ming, Ju Li (2007)
Ab initio calculation of ideal strength and phonon instability of graphene under tensionPhysical Review B, 76
Tong Yu, Ziyuan Zhao, Lulu Liu, Shoutao Zhang, Haiyang Xu, Guochun Yang (2018)
TiC3 Monolayer with High Specific Capacity for Sodium-Ion Batteries.Journal of the American Chemical Society, 140 18
P. Lian, Yanfeng Dong, Zhong‐Shuai Wu, Shuanghao Zheng, Xiaohui Wang, Sen Wang, Chenglin Sun, Jieqiong Qin, Xiaoyu Shi, X. Bao (2017)
Alkalized Ti3C2 MXene nanoribbons with expanded interlayer spacing for high-capacity sodium and potassium ion batteriesNano Energy, 40
Michael Naguib, O. Mashtalir, Joshua Carle, V. Presser, Jun Lu, L. Hultman, Y. Gogotsi, M. Barsoum (2012)
Two-dimensional transition metal carbides.ACS nano, 6 2
Weifeng Li, Yanmei Yang, Gang Zhang, Yong-Wei Zhang (2015)
Ultrafast and directional diffusion of lithium in phosphorene for high-performance lithium-ion battery.Nano letters, 15 3
Yanfeng Dong, Zhong‐Shuai Wu, Shuanghao Zheng, Xiaohui Wang, Jieqiong Qin, Sen Wang, Xiaoyu Shi, X. Bao (2017)
Ti3C2 MXene-Derived Sodium/Potassium Titanate Nanoribbons for High-Performance Sodium/Potassium Ion Batteries with Enhanced Capacities.ACS nano, 11 5
G. Kresse, D. Joubert (1999)
From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 59
Li‐Ming Yang, V. Bačić, I. Popov, A. Boldyrev, T. Heine, T. Frauenheim, E. Ganz (2015)
Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding.Journal of the American Chemical Society, 137 7
A. Oganov, A. Lyakhov, Mario Valle (2011)
How evolutionary crystal structure prediction works--and why.Accounts of chemical research, 44 3
Beatriz Mendoza-Sánchez, Y. Gogotsi (2016)
Synthesis of Two‐Dimensional Materials for Capacitive Energy StorageAdvanced Materials, 28
A. Lipatov, Haidong Lu, Mohamed Alhabeb, B. Anasori, A. Gruverman, Y. Gogotsi, A. Sinitskii (2018)
Elastic properties of 2D Ti3C2Tx MXene monolayers and bilayersScience Advances, 4
U. Yorulmaz, Ayberk Özden, N. Perkgöz, Feridun Ay, C. Sevik (2016)
Vibrational and mechanical properties of single layer MXene structures: a first-principles investigationNanotechnology, 27
Sten Haastrup, M. Strange, Mohnish Pandey, Thorsten Deilmann, P. Schmidt, N. Hinsche, M. Gjerding, D. Torelli, P. Larsen, Anders Riis-Jensen, J. Gath, K. Jacobsen, J. Mortensen, T. Olsen, K. Thygesen (2018)
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin CrystalsarXiv: Mesoscale and Nanoscale Physics
Qing Tang, Zhen Zhou, P. Shen (2012)
Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of Ti3C2 and Ti3C2X2 (X = F, OH) monolayer.Journal of the American Chemical Society, 134 40
Tomooki Hosaka, K. Kubota, A. Hameed, S. Komaba (2020)
Research Development on K-Ion Batteries.Chemical reviews
M. Khazaei, A. Ranjbar, M. Arai, Taizo Sasaki, S. Yunoki (2017)
Electronic properties and applications of MXenes: a theoretical reviewJournal of Materials Chemistry C, 5
Xiaocheng Zhou, Yang Hang, Liren Liu, Zhuhua Zhang, Wanlin Guo (2019)
A Large Family of Synthetic Two-Dimensional Metal Hydrides.Journal of the American Chemical Society, 141 19
A. Togo, I. Tanaka (2015)
First principles phonon calculations in materials scienceScripta Materialia, 108
G. Henkelman, B. Uberuaga, H. Jónsson (2000)
A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics, 113
S. Mukherjee, Lance Kavalsky, C. Singh (2018)
Ultrahigh Storage and Fast Diffusion of Na and K in Blue Phosphorene Anodes.ACS applied materials & interfaces, 10 10
A. Lipatov, Mohamed Alhabeb, M. Lukatskaya, Alex Boson, Y. Gogotsi, A. Sinitskii (2016)
Effect of Synthesis on Quality, Electronic Properties and Environmental Stability of Individual Monolayer Ti3C2 MXene FlakesAdvanced Electronic Materials, 2
Michael Naguib, V. Mochalin, M. Barsoum, Y. Gogotsi (2014)
25th Anniversary Article: MXenes: A New Family of Two‐Dimensional MaterialsAdvanced Materials, 26
Bin Li, Di Zhang, Yuegui Liu, Youxing Yu, Song-yan Li, Shubin Yang (2017)
Flexible Ti3C2 MXene-lithium film with lamellar structure for ultrastable metallic lithium anodesNano Energy, 39
Dequan Er, Junwen Li, Michael Naguib, Y. Gogotsi, V. Shenoy (2014)
Ti₃C₂ MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries.ACS applied materials & interfaces, 6 14
Yongqing Cai, Qingqing Ke, Gang Zhang, Y. Feng, V. Shenoy, Yong-Wei Zhang (2015)
Giant Phononic Anisotropy and Unusual Anharmonicity of Phosphorene: Interlayer Coupling and Strain EngineeringAdvanced Functional Materials, 25
Kiana Montazeri, M. Currie, L. Verger, P. Dianat, M. Barsoum, B. Nabet (2019)
Beyond Gold: Spin‐Coated Ti3C2‐Based MXene PhotodetectorsAdvanced Materials, 31
V. Borysiuk, V. Mochalin, Y. Gogotsi (2015)
Molecular dynamic study of the mechanical properties of two-dimensional titanium carbides Tin+1Cn (MXenes)Nanotechnology, 26
A. Arya, E. Carter (2003)
Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principlesJournal of Chemical Physics, 118
M. Dompablo, A. Ponrouch, A. Ponrouch, Patrik Johansson, Patrik Johansson, M. Palacín, M. Palacín (2019)
Achievements, Challenges, and Prospects of Calcium Batteries.Chemical reviews
Wenjie Tang, E. Sanville, G. Henkelman (2009)
A grid-based Bader analysis algorithm without lattice biasJournal of Physics: Condensed Matter, 21
B. Anasori, M. Lukatskaya, Y. Gogotsi (2017)
2D metal carbides and nitrides (MXenes) for energy storageNature Reviews Materials, 2
Yu Jing, Zhen Zhou, C. Cabrera, Zhongfang Chen (2013)
Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion BatteriesJournal of Physical Chemistry C, 117
Jianmin Luo, X. Tao, Jun Zhang, Yang Xia, Hui Huang, Liyuan Zhang, Y. Gan, Chu Liang, Wenkui Zhang (2016)
Sn⁴⁺ Ion Decorated Highly Conductive Ti3C2 MXene: Promising Lithium-Ion Anodes with Enhanced Volumetric Capacity and Cyclic Performance.ACS nano, 10 2
R. Strayer, W. Mackie, L. Swanson (1973)
Work function measurements by the field emission retarding potential method.Surface Science, 34
Vadym Kulish, O. Malyi, C. Persson, Ping Wu (2015)
Phosphorene as an anode material for Na-ion batteries: a first-principles study.Physical chemistry chemical physics : PCCP, 17 21
A. Oganov, C. Glass (2006)
Crystal structure prediction using ab initio evolutionary techniques: principles and applications.The Journal of chemical physics, 124 24
Jincheng Lei, A. Kutana, B. Yakobson (1974)
SAC Analytical Chemistry Trust Fund, 11
G. Tritsaris, E. Kaxiras, Sheng Meng, E. Wang (2013)
Adsorption and diffusion of lithium on layered silicon for Li-ion storage.Nano letters, 13 5
Andrew Dillon, M. Ghidiu, A. Krick, J. Griggs, S. May, Y. Gogotsi, M. Barsoum, A. Fafarman (2016)
Highly Conductive Optical Quality Solution‐Processed Films of 2D Titanium CarbideAdvanced Functional Materials, 26
Jincheng Lei, A. Kutana, B. Yakobson (2017)
Predicting stable phase monolayer Mo2C (MXene), a superconductor with chemically-tunable critical temperatureJournal of Materials Chemistry C, 5
Haoran Jiang, W. Shyy, M. Liu, Lei Wei, Maochun Wu, T. Zhao (2017)
Boron phosphide monolayer as a potential anode material for alkali metal-based batteriesJournal of Materials Chemistry, 5
Chuan Xu, Libin Wang, Zhibo Liu, Long Chen, Jing-kun Guo, N. Kang, Xiu-Liang Ma, Hui‐Ming Cheng, W. Ren (2015)
Large-area high-quality 2D ultrathin Mo2C superconducting crystals.Nature materials, 14 11
N. Yabuuchi, K. Kubota, M. Dahbi, S. Komaba (2014)
Research development on sodium-ion batteries.Chemical reviews, 114 23
Jinbo Pang, R. Mendes, A. Bachmatiuk, Liang Zhao, Huy Ta, T. Gemming, Hong Liu, Zhongfan Liu, M. Rummeli (2019)
Applications of 2D MXenes in energy conversion and storage systems.Chemical Society reviews, 48 1
A. Lyakhov, A. Oganov, H. Stokes, Q. Zhu (2013)
New developments in evolutionary structure prediction algorithm USPEXComput. Phys. Commun., 184
Michael Naguib, Murat Kurtoglu, V. Presser, Jun Lu, J. Niu, Min Heon, L. Hultman, Y. Gogotsi, M. Barsoum (2011)
Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2Advanced Materials, 23
Zhuhua Zhang, Xiaofei Liu, B. Yakobson, Wanlin Guo (2012)
Two-dimensional tetragonal TiC monolayer sheet and nanoribbons.Journal of the American Chemical Society, 134 47
K. Toyoura, Y. Koyama, A. Kuwabara, F. Oba, I. Tanaka (2008)
First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compoundPhysical Review B, 78
G. Martyna, M. Klein, M. Tuckerman (1992)
Nosé-Hoover chains : the canonical ensemble via continuous dynamicsJournal of Chemical Physics, 97
A Plummer (1967)
Introduction to Solid State PhysicsPhysics Bulletin, 18
Pan Xiang, Xianfei Chen, Wentao Zhang, Junfeng Li, B. Xiao, Longshan Li, Kuisen Deng (2017)
Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteries.Physical chemistry chemical physics : PCCP, 19 36
M. Mortazavi, Chao Wang, Junkai Deng, V. Shenoy, N. Medhekar (2014)
Ab initio characterization of layered MoS2 as anode for sodium-ion batteriesJournal of Power Sources, 268
Bo Peng, Hao Zhang, H. Shao, Yuanfeng Xu, G. Ni, Rongjun Zhang, Heyuan Zhu (2016)
Phonon transport properties of two-dimensional group-IV materials from ab initio calculationsPhysical Review B, 94
Yongqing Cai, Jinghua Lan, Gang Zhang, Yong-Wei Zhang (2013)
Lattice vibrational modes and phonon thermal conductivity of monolayer MoS2Physical Review B, 89
Jun Liu, Zhenan Bao, Yi Cui, Eric Dufek, J. Goodenough, P. Khalifah, Qiuyan Li, B. Liaw, Ping Liu, A. Manthiram, Y. Meng, V. Subramanian, M. Toney, V. Viswanathan, M. Whittingham, Jie Xiao, Wu Xu, Jihui Yang, Xiao‐Qing Yang, Ji‐Guang Zhang (2019)
Pathways for practical high-energy long-cycling lithium metal batteriesNature Energy, 4
Hai-jing Liu, Jie Wang, Congxiao Wang, Yongyao Xia (2011)
Ordered Hierarchical Mesoporous/Microporous Carbon Derived from Mesoporous Titanium‐Carbide/Carbon Composites and its Electrochemical Performance in SupercapacitorAdvanced Energy Materials, 1
Yu Xie, P. Kent (2013)
Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayersPhysical Review B
Yan Yao, K. Huo, Liangbing Hu, Nian Liu, J. Cha, M. McDowell, P. Chu, Yi Cui (2011)
Highly conductive, mechanically robust, and electrochemically inactive TiC/C nanofiber scaffold for high-performance silicon anode batteries.ACS nano, 5 10
While the MXene Ti3C2 is well known for its extraordinary material properties with wide applications, it is demonstrated here that it is not the most stable 2D titanium carbide. Evolutionary search and first‐principles calculations are employed to predict for Ti3C3 a novel structure prototype with P4/mmm symmetry and tetragonal sandwich structure. The cohesive energy, phonon dispersion, and melting point demonstrate high stability of Ti3C3. The mechanical properties are found to be even better than those of graphene in terms of Young's modulus and fracture strength. The metallicity of Ti3C3 indicates potential in metal‐ion batteries. The diffusion barriers for Li, Na, K, and Ca atoms are found to be as low as 0.15, 0.04, 0.002 (record among the known 2D materials), and 0.14 eV, respectively, suggesting the possibility to realize fast charge and discharge. Importantly, the discovered structure prototype gives rise to a whole family of 2D materials. For example, six thermally and dynamically stable materials with metallic properties, Ti3X3 (X = B, Si, Ge, N, P, and As) are identified. The family is promising not only in the fields of nano‐mechanics and metal‐ion batteries but also can guide the search for further 2D structure prototypes.
Advanced Energy Materials – Wiley
Published: Apr 1, 2021
Keywords: ; ; ; ; ;
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