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Role of Surface Structure on Li-Ion Energy Storage Capacity of Two-Dimensional Transition-Metal Carbides
Abstract
A combination of density functional theory (DFT) calculations and experiments is used to shed light on the relation between surface structure and Li-ion storage capacities of the following functionalized two-dimensional (2D) transition-metal carbides or MXenes: Sc2C, Ti2C, Ti3C2, V2C, Cr2C, and Nb2C. The Li-ion storage capacities are found to strongly depend on the nature of the surface functional groups, with O groups exhibiting the highest theoretical Li-ion storage capacities. MXene surfaces can be initially covered with OH groups, removable by high-temperature treatment or by reactions in the first lithiation cycle. This was verified by annealing f-Nb2C and f-Ti3C2 at 673 and 773 K in vacuum for 40 h and in situ X-ray adsorption spectroscopy (XAS) and Li capacity measurements for the first lithiation/delithiation cycle of f-Ti3C2. The high-temperature removal of water and OH was confirmed using X-ray diffraction and inelastic neutron scattering. The voltage profile and X-ray adsorption near edge structure of f-Ti3C2 revealed surface reactions in the first lithiation cycle. Moreover, lithiated oxygen terminated MXenes surfaces are able to adsorb additional Li beyond a monolayer, providing a mechanism to substantially increase capacity, as observed mainly in delaminated MXenes and confirmed by DFT calculations and XAS. The calculated Li diffusion barriers are low, indicative of the measured high-rate performance. We predict the not yet synthesized Cr2C to possess high Li capacity due to the low activation energy of water formation at high temperature, while the not yet synthesized Sc2C is predicted to potentially display low Li capacity due to higher reaction barriers for OH removal.
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Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Introduction to Solid State Physics
Kittel, C., & Fan, H. Y. (1957) · American Journal of Physics · doi:10.1119/1.1934457 · Cited by 22,240
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Henkelman, G., Uberuaga, B. P., & Jónsson, H. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1329672 · Cited by 21,620
Issues and challenges facing rechargeable lithium batteries
Tarascon, J.-M., & Armand, M. (2001) · Nature · doi:10.1038/35104644 · Cited by 21,130
A unified formulation of the constant temperature molecular dynamics methods
Nosé, S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447334 · Cited by 19,152
Introduction to Solid State Physics
Kittel, C., & Dexter, D. L. (1953) · American Journal of Physics · doi:10.1119/1.1933590 · Cited by 13,240
Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2
Naguib, M., Kurtoglu, M., Presser, V., Lu, J., Niu, J., Heon, M., Hultman, L., Gogotsi, Y., & Barsoum, M. W. (2011) · Advanced Materials · doi:10.1002/adma.201102306 · Cited by 11,855
Self-citationNano-sized transition-metal oxides as negative-electrode materials for lithium-ion batteries
Poizot, P., Laruelle, S., Grugeon, S., Dupont, L., & Tarascon, J.-M. (2000) · Nature · doi:10.1038/35035045 · Cited by 8,041
Cited by
Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
Anasori, B., Xie, Y., Beidaghi, M., Lu, J., Hosler, B. C., Hultman, L., Kent, P. R. C., Gogotsi, Y., & Barsoum, M. W. (2015) · ACS Nano · doi:10.1021/acsnano.5b03591 · Cited by 2,110
Self-citationPrediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries
Xie, Y., Dall’Agnese, Y., Naguib, M., Gogotsi, Y., Barsoum, M. W., Zhuang, H. L., & Kent, P. R. C. (2014) · ACS Nano · doi:10.1021/nn503921j · Cited by 1,046
Self-citationLarge-scale delamination of multi-layers transition metal carbides and carbonitrides “MXenes”
Naguib, M., Unocic, R. R., Armstrong, B. L., & Nanda, J. (2015) · Dalton Transactions · doi:10.1039/c5dt01247c · Cited by 964
Self-citationRoom Temperature Gas Sensing of Two-Dimensional Titanium Carbide (MXene)
Lee, E., VahidMohammadi, A., Prorok, B. C., Yoon, Y. S., Beidaghi, M., & Kim, D.-J. (2017) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.7b11055 · Cited by 878
Liu, Y., Zhang, P., Sun, N., Anasori, B., Zhu, Q., Liu, H., Gogotsi, Y., & Xu, B. (2018) · Advanced Materials · doi:10.1002/adma.201707334 · Cited by 759
Self-citationSynthesis, structure, properties and applications of MXenes: Current status and perspectives
Ronchi, R. M., Arantes, J. T., & Santos, S. F. (2019) · Ceramics International · doi:10.1016/j.ceramint.2019.06.114 · Cited by 698
Eames, C., & Islam, M. S. (2014) · Journal of the American Chemical Society · doi:10.1021/ja508154e · Cited by 688
Yu, X.-F., Li, Y.-C., Cheng, J.-B., Liu, Z.-B., Li, Q.-Z., Li, W.-Z., Yang, X., & Xiao, B. (2015) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.5b03737 · Cited by 676
Self-citationRecent advance in MXenes: A promising 2D material for catalysis, sensor and chemical adsorption
Zhu, J., Ha, E., Zhao, G., Zhou, Y., Huang, D., Yue, G., Hu, L., Sun, N., Wang, Y., Lee, L. Y. S., et al. (2017) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2017.09.012 · Cited by 659
Recent Advances in Oxidation Stable Chemistry of 2D MXenes
Cao, F., Zhang, Y., Wang, H., Khan, K., Tareen, A. K., Qian, W., Zhang, H., & Ågren, H. (2022) · Advanced Materials · doi:10.1002/adma.202107554 · Cited by 648
Ultrathin MXene‐Micropattern‐Based Field‐Effect Transistor for Probing Neural Activity
Xu, B., Zhu, M., Zhang, W., Zhen, X., Pei, Z., Xue, Q., Zhi, C., & Shi, P. (2016) · Advanced Materials · doi:10.1002/adma.201504657 · Cited by 593
Atomic layer deposition of SnO2 on MXene for Li-ion battery anodes
Ahmed, B., Anjum, D. H., Gogotsi, Y., & Alshareef, H. N. (2017) · Nano Energy · doi:10.1016/j.nanoen.2017.02.043 · Cited by 560
Self-citationLi, N., Chen, X., Ong, W.-J., MacFarlane, D. R., Zhao, X., Cheetham, A. K., & Sun, C. (2017) · ACS Nano · doi:10.1021/acsnano.7b03738 · Cited by 486
Thermoelectric Properties of Two-Dimensional Molybdenum-Based MXenes
Kim, H., Anasori, B., Gogotsi, Y., & Alshareef, H. N. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.7b02056 · Cited by 448
Self-citationNanocomposite hydrogel-based strain and pressure sensors: a review
Sun, X., Yao, F., & Li, J. (2020) · Journal of Materials Chemistry A · doi:10.1039/d0ta06965e · Cited by 420
Rational Design of Flexible Two-Dimensional MXenes with Multiple Functionalities
Fu, Z., Wang, N., Legut, D., Si, C., Zhang, Q., Du, S., Germann, T. C., Francisco, J. S., & Zhang, R. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00348 · Cited by 396
3D Porous MXene (Ti3C2)/Reduced Graphene Oxide Hybrid Films for Advanced Lithium Storage
Ma, Z., Zhou, X., Deng, W., Lei, D., & Liu, Z. (2018) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.7b17386 · Cited by 389
Benchakar, M., Loupias, L., Garnero, C., Bilyk, T., Morais, C., Canaff, C., Guignard, N., Morisset, S., Pazniak, H., Hurand, S., et al. (2020) · Applied Surface Science · doi:10.1016/j.apsusc.2020.147209 · Cited by 384
Self-citationBorysiuk, V. N., Mochalin, V. N., & Gogotsi, Y. (2015) · Nanotechnology · doi:10.1088/0957-4484/26/26/265705 · Cited by 371
Self-citationRecent Advances and Promise of MXene‐Based Nanostructures for High‐Performance Metal Ion Batteries
Dong, Y., Shi, H., & Wu, Z. (2020) · Advanced Functional Materials · doi:10.1002/adfm.202000706 · Cited by 369
Oxygen‐Functionalized Ultrathin Ti 3 C 2 T x MXene for Enhanced Electrocatalytic Hydrogen Evolution
Jiang, Y., Sun, T., Xie, X., Jiang, W., Li, J., Tian, B., & Su, C. (2019) · ChemSusChem · doi:10.1002/cssc.201803032 · Cited by 367
Ling, C., Shi, L., Ouyang, Y., Chen, Q., & Wang, J. (2016) · Advanced Science · doi:10.1002/advs.201600180 · Cited by 367
Porous MXenes: Synthesis, structures, and applications
Bu, F., Zagho, M. M., Ibrahim, Y., Ma, B., Elzatahry, A., & Zhao, D. (2020) · Nano Today · doi:10.1016/j.nantod.2019.100803 · Cited by 363
Exfoliation and Delamination of Ti3C2Tx MXene Prepared via Molten Salt Etching Route
Liu, L., Orbay, M., Luo, S., Duluard, S., Shao, H., Harmel, J., Rozier, P., Taberna, P.-L., & Simon, P. (2022) · ACS Nano · doi:10.1021/acsnano.1c08498 · Cited by 357
Ling, C., Shi, L., Ouyang, Y., & Wang, J. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b03972 · Cited by 355
Li, S., Tuo, P., Xie, J., Zhang, X., Xu, J., Bao, J., Pan, B., & Xie, Y. (2018) · Nano Energy · doi:10.1016/j.nanoen.2018.03.022 · Cited by 346
Self-citationEnhanced Li‐Ion Accessibility in MXene Titanium Carbide by Steric Chloride Termination
Kajiyama, S., Szabova, L., Iinuma, H., Sugahara, A., Gotoh, K., Sodeyama, K., Tateyama, Y., Okubo, M., & Yamada, A. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201601873 · Cited by 331
Zhao, R., Wang, M., Zhao, D., Li, H., Wang, C., & Yin, L. (2018) · ACS Energy Letters · doi:10.1021/acsenergylett.7b01063 · Cited by 329
Dong, W., Xie, M., Zhao, S., Qin, Q., & Huang, F. (2023) · Materials Science and Engineering: R: Reports · doi:10.1016/j.mser.2022.100713 · Cited by 319
Wang, H., Wu, Y., Zhang, J., Li, G., Huang, H., Zhang, X., & Jiang, Q. (2015) · Materials Letters · doi:10.1016/j.matlet.2015.08.046 · Cited by 318
Mazari, S. A., Ali, E., Abro, R., Khan, F. S. A., Ahmed, I., Ahmed, M., Nizamuddin, S., Siddiqui, T. H., Hossain, N., Mubarak, N. M., et al. (2021) · Journal of Environmental Chemical Engineering · doi:10.1016/j.jece.2021.105028 · Cited by 316
Environment-Sensitive Photoresponse of Spontaneously Partially Oxidized Ti3C2 MXene Thin Films
Chertopalov, S., & Mochalin, V. N. (2018) · ACS Nano · doi:10.1021/acsnano.8b02379 · Cited by 308
Self-citationMXenes Antibacterial Properties and Applications: A Review and Perspective
Seidi, F., Arabi Shamsabadi, A., Dadashi Firouzjaei, M., Elliott, M., Saeb, M. R., Huang, Y., Li, C., Xiao, H., & Anasori, B. (2023) · Small · doi:10.1002/smll.202206716 · Cited by 291
Zhang, X., Zhao, X., Wu, D., Jing, Y., & Zhou, Z. (2015) · Nanoscale · doi:10.1039/c5nr04717j · Cited by 290
The thermal and electrical properties of the promising semiconductor MXene Hf2CO2
Zha, X.-H., Huang, Q., He, J., He, H., Zhai, J., Francisco, J. S., & Du, S. (2016) · Scientific Reports · doi:10.1038/srep27971 · Cited by 284
Caffrey, N. M. (2018) · Nanoscale · doi:10.1039/c8nr03221a · Cited by 282
Surface Terminations of MXene: Synthesis, Characterization, and Properties
Tang, M., Li, J., Wang, Y., Han, W., Xu, S., Lu, M., Zhang, W., & Li, H. (2022) · Symmetry · doi:10.3390/sym14112232 · Cited by 279
Two-dimensional titanium carbide electrode with large mass loading for supercapacitor
Lin, S.-Y., & Zhang, X. (2015) · Journal of Power Sources · doi:10.1016/j.jpowsour.2015.06.082 · Cited by 259
Ghidiu, M., Kota, S., Halim, J., Sherwood, A. W., Nedfors, N., Rosen, J., Mochalin, V. N., & Barsoum, M. W. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b04234 · Cited by 257
Self-citationHigh mass loading, binder-free MXene anodes for high areal capacity Li-ion batteries
Kim, S. J., Naguib, M., Zhao, M., Zhang, C., Jung, H.-T., Barsoum, M. W., & Gogotsi, Y. (2015) · Electrochimica Acta · doi:10.1016/j.electacta.2015.02.132 · Cited by 255
Self-citationEngineering 2D Architectures toward High‐Performance Micro‐Supercapacitors
Da, Y., Liu, J., Zhou, L., Zhu, X., Chen, X., & Fu, L. (2019) · Advanced Materials · doi:10.1002/adma.201802793 · Cited by 253
Guo, J., Zhao, Y., liu, A., & Ma, T. (2019) · Electrochimica Acta · doi:10.1016/j.electacta.2019.03.025 · Cited by 192
Li, Y., Feng, A., Dai, L., Xi, B., An, X., Xiong, S., & An, C. (2024) · Advanced Functional Materials · doi:10.1002/adfm.202316296 · Cited by 91
Metadata
- Authors
- 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.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-04-21
- Volume
- 136
- Issue
- 17
- Pages
- 6385-6394
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2054021102
- Cited by
- 1,537
- References
- 48
- FWCI
- 33.50
- Type
- journal article
- Language
- en
- Open access
- closed
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