Resolving the Structure of Ti3C2Tx MXenes through Multilevel Structural Modeling of the Atomic Pair Distribution Function

Chemistry of Materials

Volumn 28, Issue 1, 2016, Pages 349-359

  Wang, Hsiu Wen ^a   Naguib, Michael ^a   Page, Katharine ^b   Wesolowski, David J ^a   Gogotsi, Yury ^c  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c Drexel University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBIDES; DIGITAL STORAGE; FLUORINE; FORECASTING; INTERFACES (MATERIALS); NEUTRON SCATTERING; STRUCTURAL PROPERTIES; SURFACE CHEMISTRY; SURFACE SCATTERING; TITANIUM; TRANSITION METALS;

ATOMIC PAIR DISTRIBUTION FUNCTIONS; EARLY TRANSITION METALS; FUNCTIONAL PROPERTIES; MODELING DIFFRACTION; NEUTRON TOTAL SCATTERINGS; PAIR DISTRIBUTION FUNCTIONS; SURFACE FUNCTIONAL GROUPS; TWO DIMENSIONAL (2 D);

DISTRIBUTION FUNCTIONS;

EID: 84954452174     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.5b04250     Document Type: Article

References (61)

1. 2 Adv. Mater. 2011, 23, 4248-4253 10.1002/adma.201102306
2. 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
3. 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
4. 3 (MXene) Chem. Commun. 2014, 50, 9517-9520 10.1039/C4CC03366C
5. Naguib, M.; Gogotsi, Y. Synthesis of Two-Dimensional Materials by Selective Extraction Acc. Chem. Res. 2015, 48, 128-135 10.1021/ar500346b
6. 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
7. 2 MXene Using Atomic Pair Distribution Function Phys. Rev. Lett. 2014, 112, 125501 10.1103/PhysRevLett.112.125501
8. 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
9. 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
10. Naguib, M.; Unocic, R. R.; Armstrong, B. L.; Nanda, J. Large-scale delamination of multi-layers transition metal carbides and carbonitrides 'MXenes' Dalton Transactions 2015, 44, 9353-9358 10.1039/C5DT01247C
11. 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
12. Halim, J.; Lukatskaya, M. R.; Cook, K. M.; Lu, J.; Smith, C. R.; Näslund, L.-Å.; 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, 2374-2381 10.1021/cm500641a
13. Lashgari, H.; Abolhassani, M. R.; Boochani, A.; Elahi, S. M.; Khodadadi, J. Electronic and optical properties of 2D graphene-like compounds titanium carbides and nitrides: DFT calculations Solid State Commun. 2014, 195, 61-69 10.1016/j.ssc.2014.06.008
14. 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
15. 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
16. 2 Functionalized by Methoxy Groups J. Phys. Chem. C 2013, 117, 13637-13643 10.1021/jp401820b
17. 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
18. 2 (X = F, OH) Monolayer J. Am. Chem. Soc. 2012, 134, 16909-16916 10.1021/ja308463r
19. 2 as anode material for Li-ion batteries Electrochem. Commun. 2014, 47, 80-83 10.1016/j.elecom.2014.07.026
20. 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
21. 2C-Based Two-Dimensional Negative Electrode J. Electrochem. Soc. 2012, 159, A1368-A1373 10.1149/2.003208jes
22. DallAgnese, Y.; Taberna, P.-L.; Gogotsi, Y.; Simon, P. Two-Dimensional Vanadium Carbide (MXene) as Positive Electrode for Sodium-Ion Capacitors J. Phys. Chem. Lett. 2015, 6, 2305-2309 10.1021/acs.jpclett.5b00868
23. Wang, X.; 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
24. 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
25. x MXene Electrodes for Supercapacitor Applications Chem. Mater. 2015, 27, 5314 10.1021/acs.chemmater.5b01623
26. 3 Sensor or Capturer with High Sensitivity and Selectivity ACS Appl. Mater. Interfaces 2015, 7, 13707-13713 10.1021/acsami.5b03737
27. 2 Sens. Actuators, B 2015, 218, 60-66 10.1016/j.snb.2015.04.090
28. Come, J.; Black, J. M.; Lukatskaya, M. R.; Naguib, M.; Beidaghi, M.; Rondinone, A. J.; Kalinin, S. V.; Wesolowski, D. J.; Gogotsi, Y.; Balke, N. Controlling the actuation properties of MXene paper electrodes up-on cation intercalation Nano Energy 2015, 17, 27-35 10.1016/j.nanoen.2015.07.028
29. 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
30. Peng, Q.; Guo, J.; Zhang, Q.; Xiang, J.; Liu, B.; Zhou, A.; Liu, R.; Tian, Y. Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide J. Am. Chem. Soc. 2014, 136, 4113-4116 10.1021/ja500506k
31. Li, X.; Zeng, C.; Fan, G. Magnetic RuCo nanoparticles supported on two-dimensional titanium carbide as highly active catalysts for the hydrolysis of ammonia borane Int. J. Hydrogen Energy 2015, 40, 9217-9224 10.1016/j.ijhydene.2015.05.168
32. 2O nanocomposite and effect on thermal decomposition of ammonium perchlorate Solid State Sci. 2014, 35, 62-65 10.1016/j.solidstatesciences.2014.06.014
33. 2 (X = OH, F) nanosheets for oxygen reduction reaction Chem. Commun. 2013, 49, 10112-10114 10.1039/c3cc44428g
34. 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
35. 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
36. 2 from DFTB calculations J. Solid State Chem. 2013, 207, 42-48 10.1016/j.jssc.2013.09.010
37. 2X J. Am. Chem. Soc. 2015, 137, 2715-2721 10.1021/ja512820k
38. Karlsson, L. H.; Birch, J.; Halim, J.; Barsoum, M. W.; Persson, P. O. Å. Atomically Resolved Structural and Chemical Investigation of Single MXene Sheets Nano Lett. 2015, 15, 4955-4960 10.1021/acs.nanolett.5b00737
39. Billinge, S. J. L. Nanoscale structural order from the atomic pair distribution function (PDF): Theres plenty of room in the middle J. Solid State Chem. 2008, 181, 1695-1700 10.1016/j.jssc.2008.06.046
40. Page, K.; Hood, T. C.; Proffen, T.; Neder, R. B. Building and refining complete nanoparticle structures with total scattering data J. Appl. Crystallogr. 2011, 44, 327-336 10.1107/S0021889811001968
41. 2 Nanocrystals and Surface-Bound Water Species J. Am. Chem. Soc. 2013, 135, 6885-6895 10.1021/ja312030e
42. Cliffe, M. J.; Dove, M. T.; Drabold, D. A.; Goodwin, A. L. Structure determination of disordered materials from diffraction data Phys. Rev. Lett. 2010, 104, 125501 10.1103/PhysRevLett.104.125501
43. Billinge, S. J. Viewpoint: The nanostructure problem Physics 2010, 3, 25 10.1103/Physics.3.25
44. Playford, H. Y.; Owen, L. R.; Levin, I.; Tucker, M. G. New Insights into Complex Materials Using Reverse Monte Carlo Modeling Annu. Rev. Mater. Res. 2014, 44, 429-449 10.1146/annurev-matsci-071312-121712
45. Neuefeind, J.; Feygenson, M.; Carruth, J.; Hoffmann, R.; Chipley, K. K. The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Nucl. Instrum. Methods Phys. Res., Sect. B 2012, 287, 68-75 10.1016/j.nimb.2012.05.037
46. Farrow, C. L.; Juhas, P.; Liu, J. W.; Bryndin, D.; Božin, E. S.; Bloch, J.; Proffen, Th.; Billinge, S. J. L. PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals J. Phys.: Condens. Matter 2007, 19, 335219 10.1088/0953-8984/19/33/335219
47. Chupas, P. J.; Qui, X. Y.; Hanson, J. C.; Lee, P. L.; Grey, C. P.; Billinge, S. J. L. Rapid-acquisition pair distribution function (RA-PDF) analysis J. Appl. Crystallogr. 2003, 36, 1342-1347 10.1107/S0021889803017564
48. Hammersley, A. P.; Svensson, S. O.; Hanfland, M.; Fitch, A. M.; Hausermann, D. Two-dimensional detector software: From real detector to idealized image or two-theta scan High Pressure Res. 1996, 14, 235-248 10.1080/08957959608201408
49. Qui, X.; Thompson, J. W.; Billinge, S. J. L. PDFgetX2: A GUI driven program to obtain the pair distribution function from X-ray powder diffraction data J. Appl. Crystallogr. 2004, 37, 678 10.1107/S0021889804011744
50. Proffen, T.; Neder, R. B. DISCUS: a program for diffuse scattering and defect-structure simulation J. Appl. Crystallogr. 1997, 30, 171-175 10.1107/S002188989600934X
51. Neder, R. B.; Proffen, T. Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS; Oxford University Press: Oxford, U.K., 2008.
52. Olds, D.; Wang, H.-W.; Page, K. DShaper: an approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems J. Appl. Crystallogr. 2015, 48, 1651 10.1107/S1600576715016581
53. Tosoni, S.; Doll, K.; Ugliengo, P. Hydrogen Bond in Layered Materials: Structural and Vibrational Properties of Kaolinite by a Periodic B3LYP Approach Chem. Mater. 2006, 18, 2135-2143 10.1021/cm060227e
54. Hobbs, J. D.; Cygan, R. T.; Nagy, K. L.; Schultz, P. A.; Sears, M. P. All-atom ab initio energy minimization of the kaolinite crystal structure Am. Mineral. 1997, 82, 657-662
55. Frost, R. L.; Kristof, J.; Horvath, E.; Kloprogge, J. T. Molecular Structure of Dimethyl Sulfoxide in DMSO-Intercalated Kaolinites at 298 and 77 K J. Phys. Chem. A 1999, 103, 9654 10.1021/jp991763f
56. Larentzos, J. P.; Greathouse, J. A.; Cygan, R. T. An ab initio and Classical Molecular Dynamics Investigation of the Structural and Vibrational Properties of Talc and Pyrophyllite J. Phys. Chem. C 2007, 111, 12752-12759 10.1021/jp072959f
57. Sainz-Díaz, C. I.; Timón, V.; Botella, V.; Artacho, E.; Hernández-Laguna, A. Quantum mechanical calculations of dioctahedral 2:1 phyllosilicates: Effect of octahedral cation distributions in pyrophyllite, Illite, and smectite Am. Mineral. 2002, 87, 958-965 10.2138/am-2002-0719
58. Churakov, S. V. Ab Initio Study of Sorption on Pyrophyllite: Structure and Acidity of the Edge Sites J. Phys. Chem. B 2006, 110, 4135-4146 10.1021/jp053874m
59. Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G. Molecular models and simulations of layered materials J. Mater. Chem. 2009, 19, 2470-2481 10.1039/b819076c
60. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: Oxford, U.K., 1997.
61. Wang, H.-W.; DelloStritto, M. J.; Kumar, N.; Kolesnikov, A. I.; Kent, P. R. C.; Kubicki, J. D.; Wesolowski, D. J.; Sofo, J. O. Vibrational density of states of strongly H-bonded interfacial water: Insights from inelastic neutron scattering and theory J. Phys. Chem. C 2014, 118, 10805-10813 10.1021/jp500954v