Exploring ion migration in Li<sub>2</sub>MnSiO<sub>4</sub> for Li-ion batteries through strain effects

Jia, Mingjun; Wang, Hongyan; Sun, Zhigang; Chen, Yuanzheng; Guo, Chunsheng; Gan, Li‐Yong

doi:10.1039/c7ra03528d

Cited by 18 publications

(14 citation statements)

References 46 publications

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“…On the other hand, the wide accessible area at the (100) surface causes a moderate increase in the barrier potential and enables the water molecules to migrate by a hopping mechanism. 40 The insertion process on the (100) outer surface layer requires 0.5-0.6 eV to overcome the energy barrier, in agreement with the experimental results. This is because the c-axis of the MAPbI 3 tetragonal lattice is longer than the a-and b-axes, and therefore, the water molecules can easily penetrate the MAPbI 3 tetragonal lattice through the channels on the (100) surface.…”

supporting

confidence: 86%

A mechanistic investigation of moisture-induced degradation of methylammonium lead iodide

Hada

Asad

Misawa

et al. 2020

Applied Physics Letters

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We performed in situ x-ray diffraction (XRD) experiments on an inorganic-organic hybrid perovskite, CH 3 NH 3 PbI 3 (MAPbI 3 ), during its interaction with moisture to understand the degradation mechanism. Although the degradation of inorganic-organic hybrid perovskite is an important factor hampering their development as solar cell materials, understanding of the degradation process is currently limited. The moisture-induced degradation mechanism was revealed by the temperature dependence of the in situ XRD pattern sequences and firstprinciples calculations based on the nudged elastic band method. The combination of experimental and computational data suggests that the MAPbI 3 crystal spontaneously changes into the MAPbI 3 mono-hydrate crystal once water molecules activated with an energy of more than $0.6 eV penetrate the (100) outer surface of the MAPbI 3 lattice. These findings have important implications for the development of more robust inorganic-organic hybrid perovskites as light absorbing layers in solar cells and other applications.

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supporting

confidence: 86%

A mechanistic investigation of moisture-induced degradation of methylammonium lead iodide

Hada

Asad

Misawa

et al. 2020

Applied Physics Letters

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“…Previous DFT results have also demonstrated the same trend in the case of Li + -ion migration energy barrier under applied BTS on orthosilicate (A 2 MnSiO 4 , A=Li, Na) [33,76] and for olivine systems (AFePO 4 , A=Li, Na) [77] for ionic migration. The DFT analysis revealed higher Na + -ion diffusion rates and diffusion coefficients as a function of applied BTS in the orthosilicate family, as a promising strategy for alkali-ion diffusion in cathode materials for optimized electrochemical rate performance in rechargeable batteries.…”

Section: Chemistryopensupporting

confidence: 67%

Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na₂MnSiO₄ for Rechargeable Sodium‐Ion Batteries

et al. 2022

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Using first‐principles calculations, biaxial tensile (ϵ=2 and 4 %) and compressive (ϵ=−2 and −4 %) straining of Na 2 MnSiO 4 lattices resulted into radial distance cut offs of 1.65 and 2 Å, respectively, in the first and second nearest neighbors shell from the center. The Si−O and Mn−O bonds with prominent probability density peaks validated structural stability. Wide‐band gap of 2.35 (ϵ=0 %) and 2.54 eV (ϵ=−4 %), and narrow bandgap of 2.24 eV (ϵ=+4 %) estimated with stronger coupling of p–d σ bond than that of the p–d π bond, mainly contributed from the oxygen p‐state and manganese d‐state. Na + ‐ion diffusivity was found to be enhanced by three orders of magnitude as the applied biaxial strain changed from compressive to tensile. According to the findings, the rational design of biaxial strain would improve the ionic and electronic conductivity of Na 2 MnSiO 4 cathode materials for advanced rechargeable sodium‐ion batteries.

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“…3 Controlled use of lattice strain has been successfully implemented and shown to be beneficial in fields as diverse as semiconductor electronics, 4 topological insulators, 5 photocatalysis, 6,7 metaland metal-oxide-based catalysis and corrosion protection, 8−11 oxygen electrocatalysis and electrochemistry, 1,2,12,13 as well as ion diffusion in lithium-ion batteries (LIBs). 14,15 In spite of these advances, the interplay between lattice strain and nonstoichiometry in metal-oxide surfaces for the emerging electronic, magnetic, and redox-chemistry properties remains overlooked. This has prevented the development of guidelines for the combined use of strain and nonstoichiometry to tune the redox chemistry of metal-oxide surfaces and/or promote the emergence of bespoke electronic and magnetic surface properties.…”

Section: Introductionmentioning

confidence: 99%

Combined Role of Biaxial Strain and Nonstoichiometry for the Electronic, Magnetic, and Redox Properties of Lithiated Metal-Oxide Films: The LiMn₂O₄ Case

Scivetti

Teobaldi

2021

ACS Appl. Mater. Interfaces

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Understanding the interplay between strain and nonstoichiometry for the electronic, magnetic, and redox properties of LiMn 2 O 4 films is essential for their development as Li-ion battery (LIB) cathodes, photoelectrodes, and systems for sustainable spintronics applications as well as for emerging applications that combine these technologies. Here, density functional theory (DFT) simulations suggest that compressive strain increases the reduction drive of (111) LiMn 2 O 4 films by inducing >1 eV upshift of the valence band edge. The DFT results indicate that, regardless of the crystallographic orientation for the LiMn 2 O 4 film, biaxial expansion increases the magnetic moments of the Mn atoms. Conversely, biaxial compression reduces them. For ferromagnetic films, these changes can be substantial and as large as over 4 Bohr magnetons per unit cell over the simulated range of strain (from −6 to +3%). The DFT simulations also uncover a compensation mechanism whereby strain induces opposite changes in the magnetic moment of the Mn and O atoms, leading to an overall constant magnetic moment for the ferromagnetic films. The calculated strain-induced changes in atomic magnetic moments reflect modifications in the local electronic hybridization of both the Mn and O atoms, which in turn suggests strain-tunable, local chemical, and electrochemical reactivity. Several energy-favored ( 110) and ( 111) ferromagnetic surfaces turn out to be half-metallic with minority-spin band gaps as large as 3.2 eV and compatible with spin-dependent electron-transport and possible spin-dependent electrochemical and electrocatalytic properties. The resilience of the ferromagnetic, half-metallic states to surface nonstoichiometry and compositional changes invites exploration of the potential of LiMn 2 O 4 thin films for sustainable spintronic applications beyond state-of-the-art, rare-earth metalbased, ferromagnetic half-metallic oxides.

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Exploring ion migration in Li₂MnSiO₄ for Li-ion batteries through strain effects

Abstract: In this paper, first principles calculations were performed to investigate the effect of lattice strain on the ionic diffusion and the defect formation in Li2MnSiO4, which are directly related to the rate performance.

Cited by 18 publications

References 46 publications

A mechanistic investigation of moisture-induced degradation of methylammonium lead iodide

A mechanistic investigation of moisture-induced degradation of methylammonium lead iodide

Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na₂MnSiO₄ for Rechargeable Sodium‐Ion Batteries

Combined Role of Biaxial Strain and Nonstoichiometry for the Electronic, Magnetic, and Redox Properties of Lithiated Metal-Oxide Films: The LiMn₂O₄ Case

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Exploring ion migration in Li2MnSiO4 for Li-ion batteries through strain effects

Abstract: In this paper, first principles calculations were performed to investigate the effect of lattice strain on the ionic diffusion and the defect formation in Li2MnSiO4, which are directly related to the rate performance.

Cited by 18 publications

References 46 publications

A mechanistic investigation of moisture-induced degradation of methylammonium lead iodide

A mechanistic investigation of moisture-induced degradation of methylammonium lead iodide

Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na2MnSiO4 for Rechargeable Sodium‐Ion Batteries

Combined Role of Biaxial Strain and Nonstoichiometry for the Electronic, Magnetic, and Redox Properties of Lithiated Metal-Oxide Films: The LiMn2O4 Case

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Exploring ion migration in Li₂MnSiO₄ for Li-ion batteries through strain effects

Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na₂MnSiO₄ for Rechargeable Sodium‐Ion Batteries

Combined Role of Biaxial Strain and Nonstoichiometry for the Electronic, Magnetic, and Redox Properties of Lithiated Metal-Oxide Films: The LiMn₂O₄ Case