The DOI matches its Crossref record; 43 of the 43 references it cites were found in a registry or an index.
Ion Intercalation into Two-Dimensional Transition-Metal Carbides: Global Screening for New High-Capacity Battery Materials
Open accessAbstract
Two-dimensional transition metal carbides (termed MXenes) are a new family of compounds generating considerable interest due to their unique properties and potential applications. Intercalation of ions into MXenes has recently been demonstrated with good electrochemical performance, making them viable electrode materials for rechargeable batteries. Here we have performed global screening of the capacity and voltage for a variety of intercalation ions (Li(+), Na(+), K(+), and Mg(2+)) into a large number of M2C-based compounds (M = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) with F-, H-, O-, and OH-functionalized surfaces using density functional theory methods. In terms of gravimetric capacity a greater amount of Li(+) or Mg(2+) can be intercalated into an MXene than Na(+) or K(+), which is related to the size of the intercalating ion. Variation of the surface functional group and transition metal species can significantly affect the voltage and capacity of an MXene, with oxygen termination leading to the highest capacity. The most promising group of M2C materials in terms of anode voltage and gravimetric capacity (>400 mAh/g) are compounds containing light transition metals (e.g., Sc, Ti, V, and Cr) with nonfunctionalized or O-terminated surfaces. The results presented here provide valuable insights into exploring a rich variety of high-capacity MXenes for potential battery applications.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
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
Issues and challenges facing rechargeable lithium batteries
Tarascon, J.-M., & Armand, M. (2001) · Nature · doi:10.1038/35104644 · Cited by 21,130
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
The Li-Ion Rechargeable Battery: A Perspective
Goodenough, J. B., & Park, K.-S. (2013) · Journal of the American Chemical Society · doi:10.1021/ja3091438 · Cited by 9,962
25th Anniversary Article: MXenes: A New Family of Two‐Dimensional Materials
Naguib, M., Mochalin, V. N., Barsoum, M. W., & Gogotsi, Y. (2014) · Advanced Materials · doi:10.1002/adma.201304138 · Cited by 6,414
Two-Dimensional Transition Metal Carbides
Naguib, M., Mashtalir, O., Carle, J., Presser, V., Lu, J., Hultman, L., Gogotsi, Y., & Barsoum, M. W. (2012) · ACS Nano · doi:10.1021/nn204153h · Cited by 4,769
Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide
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. (2013) · Science · doi:10.1126/science.1241488 · Cited by 4,320
Intercalation and delamination of layered carbides and carbonitrides
Mashtalir, O., Naguib, M., Mochalin, V. N., Dall’Agnese, Y., Heon, M., Barsoum, M. W., & Gogotsi, Y. (2013) · Nature Communications · doi:10.1038/ncomms2664 · Cited by 2,852
Tang, Q., Zhou, Z., & Shen, P. (2012) · Journal of the American Chemical Society · doi:10.1021/ja308463r · Cited by 2,254
New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li-Ion Batteries
Naguib, M., Halim, J., Lu, J., Cook, K. M., Hultman, L., Gogotsi, Y., & Barsoum, M. W. (2013) · Journal of the American Chemical Society · doi:10.1021/ja405735d · Cited by 2,150
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides
Khazaei, M., Arai, M., Sasaki, T., Chung, C., Venkataramanan, N. S., Estili, M., Sakka, Y., & Kawazoe, Y. (2013) · Advanced Functional Materials · doi:10.1002/adfm.201202502 · Cited by 1,998
Positive Electrode Materials for Li-Ion and Li-Batteries
Ellis, B. L., Lee, K. T., & Nazar, L. F. (2010) · Chemistry of Materials · doi:10.1021/cm902696j · Cited by 1,697
MXene: a promising transition metal carbide anode for lithium-ion batteries
Naguib, M., Come, J., Dyatkin, B., Presser, V., Taberna, P.-L., Simon, P., Barsoum, M. W., & Gogotsi, Y. (2012) · Electrochemistry Communications · doi:10.1016/j.elecom.2012.01.002 · Cited by 1,596
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. (2014) · Journal of the American Chemical Society · doi:10.1021/ja501520b · Cited by 1,537
Mg rechargeable batteries: an on-going challenge
Yoo, H. D., Shterenberg, I., Gofer, Y., Gershinsky, G., Pour, N., & Aurbach, D. (2013) · Energy & Environmental Science · doi:10.1039/c3ee40871j · Cited by 1,398
Two dimensional nanomaterials for flexible supercapacitors
Peng, X., Peng, L., Wu, C., & Xie, Y. (2014) · Chemical Society Reviews · doi:10.1039/c3cs60407a · Cited by 1,115
Islam, M. S., & Fisher, C. A. J. (2014) · Chem. Soc. Rev. · doi:10.1039/c3cs60199d · Cited by 1,079
Self-citationThe rechargeable revolution: a better battery
Van Noorden, R. (2014) · Nature · doi:10.1038/507026a · Cited by 1,047
A high-throughput infrastructure for density functional theory calculations
Jain, A., Hautier, G., Moore, C. J., Ping Ong, S., Fischer, C. C., Mueller, T., Persson, K. A., & Ceder, G. (2011) · Computational Materials Science · doi:10.1016/j.commatsci.2011.02.023 · Cited by 1,041
Update on Na-based battery materials. A growing research path
Palomares, V., Casas-Cabanas, M., Castillo-Martínez, E., Han, M. H., & Rojo, T. (2013) · Energy & Environmental Science · doi:10.1039/c3ee41031e · Cited by 992
Xie, Y., & Kent, P. R. C. (2013) · Physical Review B · doi:10.1103/physrevb.87.235441 · Cited by 630
Negative electrodes for Na-ion batteries
Dahbi, M., Yabuuchi, N., Kubota, K., Tokiwa, K., & Komaba, S. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp00826j · Cited by 623
First principles study of two-dimensional early transition metal carbides
Kurtoglu, M., Naguib, M., Gogotsi, Y., & Barsoum, M. W. (2012) · MRS Communications · doi:10.1557/mrc.2012.25 · Cited by 579
Two-dimensional molybdenum carbides: potential thermoelectric materials of the MXene family
Khazaei, M., Arai, M., Sasaki, T., Estili, M., & Sakka, Y. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp00467a · Cited by 532
MXene: A New Family of Promising Hydrogen Storage Medium
Hu, Q., Sun, D., Wu, Q., Wang, H., Wang, L., Liu, B., Zhou, A., & He, J. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp409585v · Cited by 518
Shein, I. R., & Ivanovskii, A. L. (2012) · Computational Materials Science · doi:10.1016/j.commatsci.2012.07.011 · Cited by 386
The lithium intercalation process in the low-voltage lithium battery anode Li1+xV1−xO2
Armstrong, A. R., Lyness, C., Panchmatia, P. M., Islam, M. S., & Bruce, P. G. (2011) · Nature Materials · doi:10.1038/nmat2967 · Cited by 292
Self-citationMueller, T., Hautier, G., Jain, A., & Ceder, G. (2011) · Chemistry of Materials · doi:10.1021/cm200753g · Cited by 289
Enyashin, A. N., & Ivanovskii, A. L. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp401820b · Cited by 241
Application of first-principles calculations to the design of rechargeable Li-batteries
Ceder, G., Aydinol, M. K., & Kohan, A. F. (1997) · Computational Materials Science · doi:10.1016/s0927-0256(97)00029-3 · Cited by 233
Structure of Nanocrystalline Ti3C2 MXene Using Atomic Pair Distribution Function
Shi, C., Beidaghi, M., Naguib, M., Mashtalir, O., Gogotsi, Y. G., & Billinge, S. J. L. (2014) · Physical Review Letters · doi:10.1103/physrevlett.112.125501 · Cited by 233
Enyashin, A. N., & Ivanovskii, A. L. (2013) · Journal of Solid State Chemistry · doi:10.1016/j.jssc.2013.09.010 · Cited by 231
Rutile (β-)MnO2 Surfaces and Vacancy Formation for High Electrochemical and Catalytic Performance
Tompsett, D. A., Parker, S. C., & Islam, M. S. (2014) · Journal of the American Chemical Society · doi:10.1021/ja4092962 · Cited by 222
Self-citationHigh‐Throughput Computational Screening of New Li‐Ion Battery Anode Materials
Kirklin, S., Meredig, B., & Wolverton, C. (2013) · Advanced Energy Materials · doi:10.1002/aenm.201200593 · Cited by 202
A mild route to mesoporous Mo2C–C hybrid nanospheres for high performance lithium-ion batteries
Gao, Q., Zhao, X., Xiao, Y., Zhao, D., & Cao, M. (2014) · Nanoscale · doi:10.1039/c3nr06678a · Cited by 199
Enyashin, A. N., & Ivanovskii, A. L. (2012) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2012.02.034 · Cited by 191
Zhao, S., Kang, W., & Xue, J. (2014) · Applied Physics Letters · doi:10.1063/1.4870515 · Cited by 184
Jalem, R., Nakayama, M., & Kasuga, T. (2013) · Journal of Materials Chemistry A · doi:10.1039/c3ta13235h · Cited by 97
Oxygen adsorption and dissociation during the oxidation of monolayer Ti2C
Gan, L., Huang, D., & Schwingenschlögl, U. (2013) · Journal of Materials Chemistry A · doi:10.1039/c3ta12032e · Cited by 93
Clark, J. M., Eames, C., Reynaud, M., Rousse, G., Chotard, J., Tarascon, J., & Islam, M. S. (2014) · Journal of Materials Chemistry A · doi:10.1039/c3ta15064j · Cited by 69
Self-citation
Cited by
Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution
Seh, Z. W., Fredrickson, K. D., Anasori, B., Kibsgaard, J., Strickler, A. L., Lukatskaya, M. R., Gogotsi, Y., Jaramillo, T. F., & Vojvodic, A. (2016) · ACS Energy Letters · doi:10.1021/acsenergylett.6b00247 · Cited by 1,482
Recent 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
Ling, C., Shi, L., Ouyang, Y., Chen, Q., & Wang, J. (2016) · Advanced Science · doi:10.1002/advs.201600180 · Cited by 367
Ling, C., Shi, L., Ouyang, Y., & Wang, J. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b03972 · Cited by 355
Zhao, R., Wang, M., Zhao, D., Li, H., Wang, C., & Yin, L. (2018) · ACS Energy Letters · doi:10.1021/acsenergylett.7b01063 · Cited by 329
Metadata
- Authors
- Eames, C., & Islam, M. S.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-10-29
- Volume
- 136
- Issue
- 46
- Pages
- 16270-16276
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2061084956
- Cited by
- 688
- References
- 43
- FWCI
- 16.53
- Type
- journal article
- Language
- en
- Open access
- hybrid
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
