Mechanistic Insight into the Chemical Exfoliation and Functionalization of Ti3C2 MXene

ACS Applied Materials and Interfaces

Volumn 8, Issue 36, 2016, Pages 24256-24264

  Srivastava, Pooja ^a   Mishra, Avanish ^a   Mizuseki, Hiroshi ^b   Lee, Kwang Ryeol ^b   Singh, Abhishek K ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

^b Korea Institute of Science and Technology   (South Korea)

Author keywords

functionalization; Gibbs free energy of reaction; MXene; thermodynamics; Ti3AlC2

Indexed keywords

ALUMINUM COMPOUNDS; CARBIDES; FREE ENERGY; GIBBS FREE ENERGY; THERMODYNAMICS; TRANSITION METALS;

CHEMICAL EXFOLIATIONS; ELECTRON LOCALIZATION FUNCTION; ELECTRONIC APPLICATION; FUNCTIONALIZATIONS; MXENE; PRESENCE OF WATER; TI3ALC2; TRANSITION METAL CARBIDE;

DENSITY FUNCTIONAL THEORY;

EID: 84987739836     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.6b08413     Document Type: Article

References (56)

1. 2 Adv. Mater. 2011, 23, 4248-4253 10.1002/adma.201102306
2. Shein, I. R.; Ivanovskii, A. L. Graphene-Like Nanocarbides and Nanonitrides of d Metals (MXenes): Synthesis, Properties and Simulation Micro Nano Lett. 2013, 8, 59-62 10.1049/mnl.2012.0797
3. 2 (X = F, OH) Monolayer J. Am. Chem. Soc. 2012, 134, 16909-16916 10.1021/ja308463r
4. 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
5. 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
6. Ling, Z.; Ren, C. E.; Zhao, M.-Q.; Yang, J.; Giammarco, J. M.; Qiu, J.; Barsoum, M. W.; Gogotsi, Y. Flexible and Conductive MXene Films and Nanocomposites with High Capacitance Proc. Natl. Acad. Sci. U. S. A. 2014, 111, 16676-16681 10.1073/pnas.1414215111
7. 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
8. 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
9. Hu, Q.; Sun, D.; Wu, Q.; Wang, H.; Wang, L.; Liu, B.; Zhou, A.; He, J. MXene: A New Family of Promising Hydrogen Storage Medium J. Phys. Chem. A 2013, 117, 14253-14260 10.1021/jp409585v
10. 2C: A Reversible and High-Capacity Hydrogen Storage Material Predicted by First-Principles Calculations Int. J. Hydrogen Energy 2014, 39, 10606-10612 10.1016/j.ijhydene.2014.05.037
11. x MXene ACS Nano 2016, 10, 3674-3684 10.1021/acsnano.6b00181
12. Halim, J.; Lukatskaya, M. R.; Cook, K. M.; Lu, J. C.; Smith, C. R.; Naslund, L. A.; May, S. J.; Hultman, L.; Gogotsi, Y.; Eklund, P.; Barsoum, M. W. Transparent Conductive Two-Dimensional Titanium Carbide Epitaxial Thin Films Chem. Mater. 2014, 26, 2374 10.1021/cm500641a
13. 2 Stacks: Electronic Structure Versus Boundary Effects Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 235428 10.1103/PhysRevB.89.235428
14. x MXene Transparent Thin Films with Tunable Optoelectronic Properties Adv. Electron. Mater. 2016, 2, 1600050 10.1002/aelm.201600050
15. 2 MXene Phys. Chem. Chem. Phys. 2016, 18, 5099 10.1039/C6CP00330C
16. 2 MXene: First-Principles Calculations Appl. Phys. Lett. 2016, 108, 113110 10.1063/1.4944393
17. Khazaei, M.; Arai, M.; Sasaki, T.; Ranjbar, A.; Liang, Y.; Yunoki, S. OH-Terminated Two-Dimensional Transition Metal Carbides and Nitrides as Ultralow Work Function Materials Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 075411 10.1103/PhysRevB.92.075411
18. 2 (X = F, OH) Monolayer J. Am. Chem. Soc. 2012, 134, 16909-16916 10.1021/ja308463r
19. Segal, M. Selling Graphene by The Ton Nat. Nanotechnol. 2009, 4, 612-614 10.1038/nnano.2009.279
20. Stankovich, S.; Dikin, D. A.; Piner, R. D.; Kohlhaas, K. A.; Kleinhammes, A.; Jia, Y.; Wu, Y.; Nguyen, S. T.; Ruoff, R. S. Synthesis of Graphene-Based Nanosheets via Chemical Reduction of Exfoliated Graphite Oxide Carbon 2007, 45, 1558-1565 10.1016/j.carbon.2007.02.034
21. Eda, G.; Fanchini, G.; Chhowalla, M. Large-Area Ultrathin Films of Reduced Graphene Oxide as a Transparent and Flexible Electronic Material Nat. Nanotechnol. 2008, 3, 270-274 10.1038/nnano.2008.83
22. Li, X.; Zhang, G.; Bai, X.; Sun, X.; Wang, X.; Wang, E.; Dai, H. Highly Conducting Graphene Sheets and Langmuir-Blodgett Films Nat. Nanotechnol. 2008, 3, 538-542 10.1038/nnano.2008.210
23. Ang, P. K.; Wang, S.; Bao, Q.; Thong, J. T.; Loh, K. P. High-Throughput Synthesis of Graphene by Intercalation-Exfoliation of Graphite Oxide and Study of Ionic Screening in Graphene Transistor ACS Nano 2009, 3, 3587-3594 10.1021/nn901111s
24. 2 Small 2015, 11, 605-612 10.1002/smll.201400401
25. Sresht, V.; Pádua, A. A.; Blankschtein, D. Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations ACS Nano 2015, 9, 8255-8268 10.1021/acsnano.5b02683
26. 2 Functionalized by Methoxy Groups J. Phys. Chem. C 2013, 117, 13637-13643 10.1021/jp401820b
27. 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
28. 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
29. n (X = C, N) Monolayers Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 235441 10.1103/PhysRevB.87.235441
30. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
31. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
32. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Phys. Rev. Lett. 1997, 78, 1396-1396 10.1103/PhysRevLett.78.1396
34. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
35. Nosé, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519 10.1063/1.447334
36. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A: At., Mol., Opt. Phys. 1985, 31, 1695-1697 10.1103/PhysRevA.31.1695
37. Shuichi, N. Constant Temperature Molecular Dynamics Methods Prog. Theor. Phys. Supp. 1991, 103, 1-46 10.1143/PTPS.103.1
38. Park, J. S.; Yu, L.; Lee, C. S.; Shin, K.; Han, J. H. Liquid-Phase Exfoliation of Expanded Graphites into Graphene Nanoplatelets Using Amphiphilic Organic Molecules J. Colloid Interface Sci. 2014, 417, 379-384 10.1016/j.jcis.2013.11.066
39. Xu, J.; Dang, D. K.; Tran, V. T.; Liu, X.; Chung, J. S.; Hur, S. H.; Choi, W. M.; Kim, E. J.; Kohl, P. A. Liquid-Phase Exfoliation of Graphene in Organic Solvents with Addition of Naphthalene J. Colloid Interface Sci. 2014, 418, 37-42 10.1016/j.jcis.2013.12.009
40. Yoon, G.; Seo, D.-H.; Ku, K.; Kim, J.; Jeon, S.; Kang, K. Factors Affecting the Exfoliation of Graphite Intercalation Compounds for Graphene Synthesis Chem. Mater. 2015, 27, 2067-2073 10.1021/cm504511b
41. 3 MAX Phase: A First-Principles Study Phys. Chem. Chem. Phys. 2016, 18, 11073-11080 10.1039/C5CP07609A
42. 2 (MXenes): A New and Highly Active Catalyst for Hydrogen Evolution Reaction Adv. Sci. 2016, 1600180 10.1002/advs.201600180
43. 2O and HF Environments: An Investigation Using Hybrid Density Functional Theory and Atomistic Thermodynamics Surf. Sci. 2007, 601, 4433-4437 10.1016/j.susc.2007.04.231
44. 2 in hydrofluoric acid Mater. Chem. Phys. 2013, 139, 147-152 10.1016/j.matchemphys.2013.01.008
45. 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, 992-1005 10.1002/adma.201304138
46. Becke, A. D.; Edgecombe, K. E. A Simple Measure of Electron Localization in Atomic and Molecular Systems J. Chem. Phys. 1990, 92, 5397-5403 10.1063/1.458517
47. Binninger, T.; Mohamed, R.; Waltar, K.; Fabbri, E.; Levecque, P.; Kötz, R.; Schmidt, T. J. Thermodynamic Explanation of the Universal Correlation between Oxygen Evolution Activity and Corrosion of Oxide Catalysts Sci. Rep. 2015, 5, 12167 10.1038/srep12167
48. 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. C. 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
49. Bai, Y.; Zhou, K.; Srikanth, N.; Pang, J. H.; He, X.; Wang, R. Dependence of Elastic and Optical Properties on Surface Terminated Groups in Two-Dimensional MXene Monolayers: A First-Principles Study RSC Adv. 2016, 6, 35731-35739 10.1039/C6RA03090D
50. 2 MXene Anode Materials for Sodium-Ion Batteries J. Phys. Chem. C 2016, 120, 5288-5296 10.1021/acs.jpcc.5b10366
51. Vedeneyev, V.; Gurvich, L. V.; Kondrat 'Yev, V.; Technica, S. Bond Energies, Ionization Potentials and Electron Affinities; St. Martin's Press: New York, 1966.
52. 2 Molecules J. Mol. Spectrosc. 1961, 5, 482-498 10.1016/0022-2852(61)90111-4
53. Johns, J. W. C.; Barrow, R. F. The Ultra-Violet Spectra of HF and DF Proc. R. Soc. London, Ser. A 1959, 251, 504-518 10.1098/rspa.1959.0123
54. Lindquist, B. A.; Woon, D. E.; Dunning, T. H. Effects of Ligand Electronegativity on Recoupled Pair Bonds with Application to Sulfurane Precursors J. Phys. Chem. A 2014, 118, 5709-5719 10.1021/jp503982e
55. Ying, Y.; Liu, Y.; Wang, X.; Mao, Y.; Cao, W.; Hu, P.; Peng, X. Two-Dimensional Titanium Carbide for Efficiently Reductive Removal of Highly Toxic Chromium(VI) from Water ACS Appl. Mater. Interfaces 2015, 7, 1795-1803 10.1021/am5074722
56. x MXenes through Multilevel Structural Modeling of the Atomic Pair Distribution Function Chem. Mater. 2016, 28, 349-359 10.1021/acs.chemmater.5b04250