Abstract
Li-air batteries are one of the most promising next-generation batteries. The development of 2D layered materials enriches the materials for Li-air batteries. In this work, a DFT study of the configuration and energetics of Li atoms on 2D MoSi2N4 is presented. We propose 2D MoSi2N4 as a suitable material for both anode and cathode materials of Li-air batteries. The high Li ion conductivity of 2D MoSi2N4 brings advantages for it to be an anode, and the low barrier for Li2O2 growth on 2D MoSi2N4 brings advantages for it to be a cathode material. The maximum capacity of Li-loaded MoSi2N4 is predicted to be 129 mAh/g. For Li-loaded MoSi2N4, the anode potential is stable (~ -0.2 V relative to Li bulk) in a wide range of Li loading (Li% = 12 ~ 75%). As the cathode, the open-circuit cathode potential is stable (~ 2.8 V relative to Li bulk) during the growth of Li2O2 slab. Our work reveals the possibility of 2D MAX phases (M is transition metal, A is Al or Si, and X is C, N, or both) as metal-air battery materials.
Graphical Abstract
MoSi2N4 as electrode material of Li-air battery.
Similar content being viewed by others
Data Availability
The data that supports the findings of this study are available within the article and the supplementary.
References
Bruce PG, Freunberger SA, Hardwick LJ, Tarascon JM (2012) Li-O2 and Li-S batteries with high energy storage. Nat Mater 11:19
Luntz AC, Mccloskey BD (2014) Nonaqueous Li-air batteries: a status report. Chem Rev 114:11721
Wang ZL, Xu D, Xu JJ, Zhang XB (2013) Oxygen electrocatalysts in metal–air batteries: from aqueous to nonaqueous electrolytes. Chem Soc Rev 43:7746
Xu K, von Cresce A (2011) Interfacing electrolytes with electrodes in Li ion batteries. J Mater Chem 21:9849
Chen K-S, Balla I, Luu NS, Hersam MC (2017) Emerging Opportunities for Two-Dimensional Materials in Lithium-Ion Batteries. ACS Energy Lett 2:2026
Mao J, Zhou T, Zheng Y, Gao H, Liu HK, Guo Z (2018) Two-dimensional nanostructures for sodium-ion battery anodes. Journal of Materials Chemistry A 6:3284
Mei J, Liao T, Sun Z (2018) Two-dimensional metal oxide nanosheets for rechargeable batteries. J Energy Chem 27:117
Peng L, Zhu Y, Chen D, Ruoff RS, Yu G (2016) Two-Dimensional Materials for Beyond-Lithium-Ion Batteries. Adv Energy Mater 6:1600025
Rojaee R, Shahbazian-Yassar R (2020) Two-Dimensional Materials to Address the Lithium Battery Challenges. ACS Nano 14:2628
Shao Q, Wu Z-S, Chen J (2019) Two-dimensional materials for advanced Li-S batteries. Energy Storage Materials 22:284
Zhang C, Cui L, Abdolhosseinzadeh S, Heier J (2020) Two-dimensional MXenes for lithium-sulfur batteries. Infomat 2:613
Ma G, Shao H, Xu J, Liu Y, Huang Q, Taberna P-L et al (2021) Li-ion storage properties of two-dimensional titanium-carbide synthesized via fast one-pot method in air atmosphere. Nat Commun 12:5085
Naguib M, Come J, Dyatkin B, Presser V, Taberna P-L, Simon P et al (2012) MXene: a promising transition metal carbide anode for lithium-ion batteries. Electrochem Commun 16:61
Nyamdelger S, Ochirkhuyag T, Sangaa D, Odkhuu D (2020) First-principles prediction of a two-dimensional vanadium carbide (mxene) as the anode for lithium ion batteries. Phys Chem Chem Phys 22:5807
Lukatskaya MR, Kota S, Lin Z, Zhao M-Q, Shpigel N, Levi MD et al (2017) Ultra-high-rate pseudocapacitive energy storage in two-dimensional transition metal carbides. Nat Energy 2:17105
Hong Y-L, Liu Z, Wang L, Zhou T, Ma W, Xu C et al (2020) Chemical vapor deposition of layered two-dimensional MoSi2N4 materials. Science 369:670
Zang Y, Wu Q, Du W, Dai Y, Huang B, Ma Y (2021) Activating electrocatalytic hydrogen evolution performance of two-dimensional MSi2N4(M = Mo, W): A theoretical prediction. Physical Review Materials 5:045801
Yu J, Zhou J, Wan X, Li Q (2021) High intrinsic lattice thermal conductivity in monolayer MoSi2N4. New J Phys 23:033005
Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B: Condens Matter Mater Phys 47:558
Kresse G, Hafner J (1994) Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys Rev B: Condens Matter Mater Phys. 49:14251
Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B: Condens Matter Mater Phys 54:11169
Kresse G, Furthmüller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a planewave basis set. Comp Mater Sci 6:15
Blöchl PE (1994) Projector augmented-wave method. Phys Rev B: Condens Matter Mater Phys 50:17953
Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B: Condens Matter Mater Phys 59:1758
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865
Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104
Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32:1456
Lin Z-Z (2014) Theoretical investigation of thermodynamic balance between cluster isomers and statistical model for predicting isomerization rate. J Nanopart Res 16:2201
Lin Z-Z, Chen X (2013) Predicting the chemical stability of monatomic chains. EPL 101:48002
Lin Z-Z, Yu W-F, Wang Y, Ning X-J (2011) Predicting the stability of nanodevices. EPL 94:40002
Acknowledgements
This work is supported by the Natural Science Basic Research Program of Shaanxi (Nos. 2021JM-117 & 2021JQ-185), the Fundamental Research Funds for the Central Universities (No. XJS200503), and the Postdoctoral Research Project of Shaanxi Province (No. 2018BSHEDZZ68).
Author information
Authors and Affiliations
Corresponding authors
Ethics declarations
Competing interests
The authors declare that they have no conflict of interest.
Additional information
Publisher's note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Supplementary Information
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Cheng, LR., Lin, ZZ., Li, XM. et al. 2D MoSi2N4 as electrode material of Li-air battery — A DFT study. J Nanopart Res 25, 55 (2023). https://doi.org/10.1007/s11051-023-05699-1
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11051-023-05699-1