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WIREs Comput Mol Sci
Impact Factor: 16.778

Computational predictions of two‐dimensional anode materials of metal‐ion batteries

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Abstract The development of quantum‐mechanical approach and unbiased structure search technology plays an important role in accelerating the discovery of new materials. Lithium‐ion batteries (LIBs) are widely used in industrial and agricultural production and daily life. To improve the performance of LIBs and develop new types of batteries, it is necessary and urgent to design electrode materials with superior performance. With respect to bulk materials, two‐dimensional (2D) materials as anodes demonstrate unique advantages. Here, we survey recent progress of 2D anode materials identified or discovered by first‐principles calculations, placing emphasis on main group elements (e.g., carbon, boron, phosphorus), main group binary compounds, transition metal carbides, nitrides, and sulfides. The basic requirements and theoretical descriptors of high‐performance anode materials are outlined. On the other hand, the challenges and opportunities in this field are discussed, which might provide an outlook for the future development. This article is categorized under: Structure and Mechanism > Computational Materials Science Structure and Mechanism > Molecular Structures Electronic Structure Theory > Density Functional Theory
(a) Adsorption behavior of Li and Na ions on 2D B2S. (b) Formation energy of Li and Na on B2S with different coverage. (c) Energy barriers of Li and Na diffusion on B2S (Adapted with permission from Reference . Copyright 2018 American Chemical Society). (d) OCVs of B2S monolayer as anode for K adsorption at different stages (Adapted with permission from Reference . Copyright 2019 American Chemical Society). (e) Band structure and PDOS of penta‐BN2. (f) Calculated voltage profiles of Penta‐BN2 at different Li adsorption concentration. (g) Diffusion pathways on Penta‐BN2 and the corresponding energy barriers (Adapted with permission from Reference . Copyright 2019 American Chemical Society). (h) Group IV monochalcogenides as anode materials for LIBs (Adapted with permission from Reference . Copyright 2016 American Chemical Society). (i) Diffusion pathways of an alkali‐metal atom on GeS nanosheet and the corresponding energy profiles (Adapted with permission from Reference . Copyright 2016 Royal Society of Chemistry). (j) Decomposed PDOS of P3C monolayer. (k) ELF map of P3C with two‐layer Na atoms. (l) Migration paths of Na diffusion on the P3C monolayer and the corresponding diffusion energy barrier profiles (Adapted with permission from Reference . Copyright 2019 Royal Society of Chemistry)
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(a) Crystal structure of MAX phase and corresponding MXene after selectively etching (Adapted with permission from Reference . Copyright 2018 Elsevier). (b) Li diffusion path on Ti3C2 monolayer and the corresponding energy profile (Adapted with permission from Reference . Copyright 2012 American Chemical Society). (c) Comparison of the performance of exfoliated and delaminated Ti3C2 as anode material in Li‐ion batteries (Adapted with permission from Reference . Copyright 2013 Nature). (d) Lithiation process on Ti3C2O2 monolayers and the variation of Ti edge energy during lithiation and delithiation (Adapted with permission from Reference . Copyright 2014 American Chemical Society). (e) Functionalized 2D M2C structure adsorbing with metal ions. (f) Cell voltage and gravimetric capacity for Li, Na, and Mg ion intercalation into M2C phases containing various surface functional groups (Adapted with permission from Reference . Copyright 2014 American Chemical Society). (g) Migration paths of Na diffusion on TiC3 monolayer and the corresponding diffusion energy barrier profiles. ELF map of two‐layer Na ion adsorbed (h) bare TiC3 and (i) O‐functionalized TiC3. (j) Na capacity of TiC3 nanosheets as a function of the number of TiC3 layers (n) (Adapted with permission from Reference . Copyright 2014 American Chemical Society)
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Layer structures of (a) GY (Adapted with permission from Reference . Copyright 2016 Royal Society of Chemistry), (b) α‐GY (Adapted with permission from Reference . Copyright 2013 American Chemical Society), (c) GDY (Adapted with permission from Reference . Copyright 2013 American Institute of Physics), and (d) α‐GDY (Adapted with permission from Reference . Copyright 2013 American Institute of Physics). (e) In‐plane and (f) out‐of‐plane Li diffusion path and corresponding energy profile on GDY. (g) Comparison for Li‐adsorption on graphene, GDY and GY. The right figure shows the maximum capacity geometries by GDY (upper) and GY (lower) (Adapted with permission from Reference . Copyright 2012 American Chemical Society). (h) Cycle performance of GDY electrodes at a current density of 500 mA g−1 (Adapted with permission from Reference . Copyright 2015 Elsevier). (i) Comparison of the two pathways of Li diffusion on borophene and the structure of fully lithiated phase of borophene, Li0.75B (Adapted with permission from Reference . Copyright 2016 Elsevier). (j) The atomic structures of Li‐ or Na‐intercalated β12 borophene and the comparison of the capacities between borophene and other typical 2D electrode materials for LIBs and SIBs (Adapted with permission from Reference . Copyright 2016 Royal Society of Chemistry). (k) PDOS and (l) structure of fully lithiated phosphorene, Li0.33P0.67 (Adapted with permission from ref. . Copyright 2014 Royal Society of Chemistry). (m) Li diffusion along armchair and zigzag directions on phosphorene surface (Adapted with permission from Reference . Copyright 2015 American Chemical Society)
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The main requirements of high‐performance anode materials and the corresponding theoretical descriptors. Here, ΔE, n, F, M, and z are the adsorption energy, the maximum concentration of the adatom, the Faraday constant, molecular weight, and the electronic charge of metal ions in the electrolyte. Convex hull can determine the thermodynamic stability of the designed structure; phonon spectra and molecular dynamics simulation estimate the dynamical and thermal stabilities
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(a) The bonding energies of M2AlB2 type MAB and M2AlC2 type MAX phases. (b) Considered adsorption sites and diffusion pathways for Li atoms on MBenes and the diffusion energy curves for Li atoms on 2D Mo2B2 and Fe2B2 (Adapted with permission from Reference . Copyright 2017 Royal Society of Chemistry). (c) Formation energies of LixTi2B2 and NaxTi2B2 systems. (d) Li and Na trajectories on Ti2B2 during 10 ps AIMD simulations (Adapted with permission from Reference . Copyright 2018 Royal Society of Chemistry). (e) VS2 monolayer as an anode material for LIBs (Adapted with permission from Reference . Copyright 2013 American Chemical Society). (f) 1H‐to‐1T structural phase transition of VS2 monolayer, for pristine and sodiated cases (Adapted with permission from ref. . Copyright 2016 American Chemical Society). (g) Monolayer VS2 in hexagonal and trigonal phases. (h) Fully adsorbed VS2 monolayers with three Li layers, one K layer, and two Mg layers (Adapted with permission from Reference . Copyright 2017 Royal Society of Chemistry). (i) Theoretical capacities and OCVs of different MX2 TMD monolayers (Adapted with permission from Reference . Copyright 2015 American Chemical Society)
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Electronic Structure Theory > Density Functional Theory
Structure and Mechanism > Molecular Structures
Structure and Mechanism > Computational Materials Science

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