Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides

Journal of Physical Chemistry A

Volumn 119, Issue 52, 2015, Pages 12977-12984

  Hu, Tao ^a,b   Hu, Minmin ^a,b   Li, Zhaojin ^a,b   Zhang, Hui ^a,b   Zhang, Chao ^a   Wang, Jiemin ^a   Wang, Xiaohui ^a  

^a INSTITUTE OF METAL RESEARCH   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTAL ATOMIC STRUCTURE; DYNAMICS; TITANIUM; TITANIUM CARBIDE;

COVALENT NATURE; FIRST-PRINCIPLES CALCULATION; PARTIAL DENSITY OF STATE; POSITIVE CORRELATIONS; VALENCE ELECTRON DENSITY; VIBRATIONAL DYNAMICS; VIBRATIONAL PROPERTIES; WAVE NUMBERS;

VIBRATION ANALYSIS;

EID: 84952879921     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b08626     Document Type: Article

References (72)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669 10.1126/science.1102896
2. Pacilé, D.; Meyer, J. C.; Girit, C. O.; Zettl, A. The Two-Dimensional Phase of Boron Nitride: Few-Atomic-Layer Sheets and Suspended Membranes Appl. Phys. Lett. 2008, 92, 133107 10.1063/1.2903702
3. Ma, R. Z.; Sasaki, T. Nanosheets of Oxides and Hydroxides: Ultimate 2D Charge-Bearing Functional Crystallites Adv. Mater. 2010, 22, 5082-5104 10.1002/adma.201001722
4. 2: Stability, Lattice Dynamics, and Catalytic Adsorption from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 245428 10.1103/PhysRevB.88.245428
5. Zhou, K. G.; Mao, N. N.; Wang, H. X.; Peng, Y.; Zhang, H. L. A Mixed-Solvent Strategy for Efficient Exfoliation of Inorganic Graphene Analogues Angew. Chem., Int. Ed. 2011, 50, 10839-10842 10.1002/anie.201105364
6. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 035438 10.1103/PhysRevB.89.035438
7. Nadeau, P. H. Relationships between the Mean Area, Volume and Thickness for Dispersed Particles of Kaolinites and Micaceous Clays and Their Application to Surface-Area and Ion-Exchange Properties Clay Miner. 1987, 22, 351-356 10.1180/claymin.1987.022.3.10
8. Varoon, K.; Zhang, X.; Elyassi, B.; Brewer, D. D.; Gettel, M.; Kumar, S.; Lee, J. A.; Maheshwari, S.; Mittal, A.; Sung, C. Y. et al. Dispersible Exfoliated Zeolite Nanosheets and Their Application as a Selective Membrane Science 2011, 334, 72-75 10.1126/science.1208891
9. Tang, P. Z.; Chen, P. C.; Cao, W. D.; Huang, H. W.; Cahangirov, S.; Xian, L. D.; Xu, Y.; Zhang, S.-C.; Duan, W. H.; Rubio, A. Stable Two-Dimensional Dumbbell Stanene: A Quantum Spin Hall Insulator Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 121408 10.1103/PhysRevB.90.121408
10. Zhu, Z.; Tománek, D. Semiconducting Layered Blue Phosphorus: A Computational Study Phys. Rev. Lett. 2014, 112, 176802 10.1103/PhysRevLett.112.176802
11. 2 Adv. Mater. 2011, 23, 4248-4253 10.1002/adma.201102306
12. 2 in Hydrofluoric Acid Mater. Chem. Phys. 2013, 139, 147-152 10.1016/j.matchemphys.2013.01.008
13. Naguib, M.; Mashtalir, O.; Carle, J.; Presser, V.; Lu, J.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. Two-Dimensional Transition Metal Carbides ACS Nano 2012, 6, 1322-1331 10.1021/nn204153h
14. (N) Phases: A New Class of Solids; Thermodynamically Stable Nanolaminates Prog. Solid State Chem. 2000, 28, 201-281 10.1016/S0079-6786(00)00006-6
15. 2 J. Mater. Chem. 2001, 11, 2335-2339 10.1039/b101520f
16. Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y. 25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials Adv. Mater. 2014, 26, 992 10.1002/adma.201304138
17. x MXene Film with High Gravimetric Capacitance Chem. Commun. (Cambridge, U. K.) 2015, 51, 13531-13533 10.1039/C5CC04722F
18. Xie, Y.; Dall'Agnese, Y.; Naguib, M.; Gogotsi, Y.; Barsoum, M. W.; Zhuang, H. L.; Kent, P. R. C. Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries ACS Nano 2014, 8, 9606-9615 10.1021/nn503921j
19. Naguib, M.; Halim, J.; Lu, J.; Cook, K. M.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li-Ion Batteries J. Am. Chem. Soc. 2013, 135, 15966-15969 10.1021/ja405735d
20. Mashtalir, O.; Naguib, M.; Mochalin, V. N.; Dall'Agnese, Y.; Heon, M.; Barsoum, M. W.; Gogotsi, Y. Intercalation and Delamination of Layered Carbides and Carbonitrides Nat. Commun. 2013, 4, 1716 10.1038/ncomms2664
21. Lukatskaya, M. R.; Mashtalir, O.; Ren, C. E.; Dall'Agnese, Y.; Rozier, P.; Taberna, P. L.; Naguib, M.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide Science 2013, 341, 1502-1505 10.1126/science.1241488
22. Naguib, M.; Come, J.; Dyatkin, B.; Presser, V.; Taberna, P.-L.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. MXene: A Promising Transition Metal Carbide Anode for Lithium-Ion Batteries Electrochem. Commun. 2012, 16, 61-64 10.1016/j.elecom.2012.01.002
23. 2 (X = F, OH) Monolayer J. Am. Chem. Soc. 2012, 134, 16909-16916 10.1021/ja308463r
24. Xie, Y.; Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y.; Yu, X.; Nam, K. W.; Yang, X. Q.; Kolesnikov, A. I.; Kent, P. R. Role of Surface Structure on Li-Ion Energy Storage Capacity of Two-Dimensional Transition-Metal Carbides J. Am. Chem. Soc. 2014, 136, 6385-6394 10.1021/ja501520b
25. 2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries ACS Appl. Mater. Interfaces 2014, 6, 11173-11179 10.1021/am501144q
26. Eames, C.; Islam, M. S. Ion Intercalation into Two-Dimensional Transition-Metal Carbides: Global Screening for New High-Capacity Battery Materials J. Am. Chem. Soc. 2014, 136, 16270-16276 10.1021/ja508154e
27. Peng, Q. M.; Guo, J. X.; Zhang, Q. R.; Xiang, J. Y.; Liu, B. Z.; Zhou, A. G.; Liu, R. P.; Tian, Y. J. Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide J. Am. Chem. Soc. 2014, 136, 4113-4116 10.1021/ja500506k
28. Mashtalir, O.; Cook, K. M.; Mochalin, V. N.; Crowe, M.; Barsoum, M. W.; Gogotsi, Y. Dye Adsorption and Decomposition on Two-Dimensional Titanium Carbide in Aqueous Media J. Mater. Chem. A 2014, 2, 14334-14338 10.1039/C4TA02638A
29. Ghidiu, M.; Lukatskaya, M. R.; Zhao, M. Q.; Gogotsi, Y.; Barsoum, M. W. Conductive Two-Dimensional Titanium Carbide 'Clay' with High Volumetric Capacitance Nature 2014, 516, 78-81 10.1038/nature13970
30. Wang, X. F.; Kajiyama, S.; Iinuma, H.; Hosono, E.; Oro, S.; Moriguchi, I.; Okubo, M.; Yamada, A. Pseudocapacitance of MXene Nanosheets for High-Power Sodium-Ion Hybrid Capacitors Nat. Commun. 2015, 6, 6544 10.1038/ncomms7544
31. 2 as Anode Material for Li-Ion Batteries Electrochem. Commun. 2014, 47, 80-83 10.1016/j.elecom.2014.07.026
32. Zhao, M. Q.; Ren, C. E.; Ling, Z.; Lukatskaya, M. R.; Zhang, C.; Van Aken, K. L.; Barsoum, M. W.; Gogotsi, Y. Flexible MXene/Carbon Nanotube Composite Paper with High Volumetric Capacitance Adv. Mater. 2015, 27, 339-345 10.1002/adma.201404140
33. Levi, M. D.; Lukatskaya, M. R.; Sigalov, S.; Beidaghi, M.; Shpigel, N.; Daikhin, L.; Aurbach, D.; Barsoum, M. W.; Gogotsi, Y. Solving the Capacitive Paradox of 2D MXene Using Electrochemical Quartz-Crystal Admittance and in Situ Electronic Conductance Measurements Adv. Energy Mater. 2015, 5, 1400815 10.1002/aenm.201400815
34. Dall'Agnese, Y.; Lukatskaya, M. R.; Cook, K. M.; Taberna, P.-L.; Gogotsi, Y.; Simon, P. High Capacitance of Surface-Modified 2D Titanium Carbide in Acidic Electrolyte Electrochem. Commun. 2014, 48, 118-122 10.1016/j.elecom.2014.09.002
35. 3 Sensor or Capturer with High Sensitivity and Selectivity ACS Appl. Mater. Interfaces 2015, 7, 13707-13713 10.1021/acsami.5b03737
36. 2C-Based Two-Dimensional Negative Electrode J. Electrochem. Soc. 2012, 159, A1368-A1373 10.1149/2.003208jes
37. Hu, T.; Zhang, H.; Wang, J. M.; Li, Z. J.; Hu, M. M.; Tan, J.; Hou, P. X.; Li, F.; Wang, X. H. Anisotropic Electronic Conduction in Stacked Two-Dimensional Titanium Carbide Sci. Rep. 2015, 5, 16329 10.1038/srep16329
38. 2C Nanosheets Ceram. Int. 2015, 41, 2631-2635 10.1016/j.ceramint.2014.10.070
39. Lukatskaya, M. R.; Halim, J.; Dyatkin, B.; Naguib, M.; Buranova, Y. S.; Barsoum, M. W.; Gogotsi, Y. Room-Temperature Carbide-Derived Carbon Synthesis by Electrochemical Etching of MAX Phases Angew. Chem., Int. Ed. 2014, 53, 4877-4880 10.1002/anie.201402513
40. Hu, Q. K.; Sun, D. D.; Wu, Q. H.; Wang, H. Y.; Wang, L. B.; Liu, B. Z.; Zhou, A. G.; He, J. L. MXene: A New Family of Promising Hydrogen Storage Medium J. Phys. Chem. A 2013, 117, 14253-14260 10.1021/jp409585v
41. 2 MXene Using Atomic Pair Distribution Function Phys. Rev. Lett. 2014, 112, 125501 10.1103/PhysRevLett.112.125501
42. Wang, F.; Yang, C. H.; Duan, C. Y.; Xiao, D.; Tang, Y.; Zhu, J. F. An Organ-Like Titanium Carbide Material (MXene) with Multilayer Structure Encapsulating Hemoglobin for a Mediator-Free Biosensor J. Electrochem. Soc. 2015, 162, B16-B21 10.1149/2.0371501jes
43. 2 Cryst. Res. Technol. 2014, 49, 926-932 10.1002/crat.201400268
44. 2O Nanocomposite and Effect on Thermal Decomposition of Ammonium Perchlorate Solid State Sci. 2014, 35, 62-65 10.1016/j.solidstatesciences.2014.06.014
45. 2 Mater. Sci. Eng., B 2015, 191, 33-40 10.1016/j.mseb.2014.10.009
46. 2 Angew. Chem., Int. Ed. 2013, 52, 4361-4365 10.1002/anie.201300285
47. 2 Mater. Lett. 2013, 109, 295-298 10.1016/j.matlet.2013.07.102
48. 2 J. Mater. Chem. A 2014, 2, 14339-14343 10.1039/C4TA02583K
49. x MXene Electrodes for Supercapacitor Applications Chem. Mater. 2015, 27, 5314-5223 10.1021/acs.chemmater.5b01623
50. n (n = 1, 2, and 3) from De-Intercalated MAX Phases: First-Principles Probing of Their Structural, Electronic Properties and Relative Stability Comput. Mater. Sci. 2012, 65, 104-114 10.1016/j.commatsci.2012.07.011
51. Kurtoglu, M.; Naguib, M.; Gogotsi, Y.; Barsoum, M. W. First Principles Study of Two-Dimensional Early Transition Metal Carbides MRS Commun. 2012, 2, 133-137 10.1557/mrc.2012.25
52. 2 from DFTB Calculations J. Solid State Chem. 2013, 207, 42-48 10.1016/j.jssc.2013.09.010
53. 2 Nanotubes Comput. Theor. Chem. 2012, 989, 27-32 10.1016/j.comptc.2012.02.034
54. 2 Functionalized by Methoxy Groups J. Phys. Chem. C 2013, 117, 13637-13643 10.1021/jp401820b
55. n (X = C, N) Monolayers Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 235441 10.1103/PhysRevB.87.235441
56. Khazaei, M.; Arai, M.; Sasaki, T.; Chung, C.-Y.; Venkataramanan, N. S.; Estili, M.; Sakka, Y.; Kawazoe, Y. Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides Adv. Funct. Mater. 2013, 23, 2185-2192 10.1002/adfm.201202502
57. n (n = 1, and 2) from MAX Phases: Structural, Electronic Properties and Relative Stability from First Principles Calculations Superlattices Microstruct. 2012, 52, 147-157 10.1016/j.spmi.2012.04.014
58. Ferrari, A. C.; Meyer, J. C.; Scardaci, V.; Casiraghi, C.; Lazzeri, M.; Mauri, F.; Piscanec, S.; Jiang, D.; Novoselov, K. S.; Roth, S. et al. Raman Spectrum of Graphene and Graphene Layers Phys. Rev. Lett. 2006, 97, 187401 10.1103/PhysRevLett.97.187401
59. Rokuta, E.; Hasegawa, Y.; Itoh, A.; Yamashita, K.; Tanaka, T.; Otani, S.; Oshima, C. Vibrational Spectra of the Monolayer Films of Hexagonal Boron Nitride and Graphite on Faceted Ni(755) Surf. Sci. 1999, 427-428, 97-101 10.1016/S0039-6028(99)00241-1
60. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 155413 10.1103/PhysRevB.84.155413
61. 2 (T = O, F, OH) Monosheets by First-Principles Calculations: A Comparative Study Phys. Chem. Chem. Phys. 2015, 17, 9997-10003 10.1039/C4CP05666C
62. n (n = 1, 2 and 3) and Their Functionalized MXenes Predicted by Density Functional Theories Phys. Chem. Chem. Phys. 2015, 17, 15348-15354 10.1039/C5CP00775E
63. Ma, Z. N.; Hu, Z. P.; Zhao, X. D.; Tang, Q.; Wu, D. H.; Zhou, Z.; Zhang, L. X. Tunable Band Structures of Heterostructured Bilayers with Transition-Metal Dichalcogenide and MXene Monolayer J. Phys. Chem. C 2014, 118, 5593 10.1021/jp500861n
64. x Using NMR Spectroscopy J. Phys. Chem. C 2015, 119, 13713-13720 10.1021/acs.jpcc.5b03038
65. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First-Principles Simulation: Ideas, Illustrations and the Castep Code J. Phys.: Condens. Matter 2002, 14, 2717-2744 10.1088/0953-8984/14/11/301
66. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
67. Perdew, J. P.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. et al. Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 46, 6671-6687 10.1103/PhysRevB.46.6671
68. Methfessel, M.; Paxton, A. High-Precision Sampling for Brillouin-Zone Integration in Metals Phys. Rev. B: Condens. Matter Mater. Phys. 1989, 40, 3616-3621 10.1103/PhysRevB.40.3616
69. Fischer, T. H.; Almlof, J. General Methods for Geometry and Wave-Function Optimization J. Phys. Chem. 1992, 96, 9768-9774 10.1021/j100203a036
70. Wdowik, U.; Parlinski, K. Lattice Dynamics of Cobalt-Deficient CoO from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 224114 10.1103/PhysRevB.78.224114
71. 2 Transition Metal Dichalcogenides Inorg. Chem. 2015, 54, 5739-5744 10.1021/acs.inorgchem.5b00431
72. Cammarata, A.; Rondinelli, J. M. Covalent Dependence of Octahedral Rotations in Orthorhombic Perovskite Oxides J. Chem. Phys. 2014, 141, 114704 10.1063/1.4895967