Surface Stability of Spinel MgNi0.5Mn1.5O4 and MgMn2O4 as Cathode Materials for Magnesium Ion Batteries

Wei Jin; Guangqiang Yin; Yong Qing Fu

doi:10.1016/j.apsusc.2016.05.096

Surface Stability of Spinel MgNi0.5Mn1.5O4 and MgMn2O4 as Cathode Materials for Magnesium Ion Batteries

Wei Jin, Guangqiang Yin, Yong Qing Fu

Mathematics, Physics and Electrical Engineering

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Abstract

Rechargeable ion batteries based on the intercalation of multivalent ions are attractive due to their high energy density and structural stability. Surface of cathode materials plays an important role for the electrochemical performance of the rechargeable ion batteries. In this work we calculated surface energies of (001), (110) and (111) facets with different terminations in spinel MgMn2O4 and MgNi0.5Mn1.5O4 cathodes. Results showed clearly that atomic reconstruction occurred due to surface relaxation. The surface energies for the (001), (110) and (111) surfaces of the MgNi0.5Mn1.5O4 were 0.08, 0.13 and 0.11 J/m2, respectively, whereas those of the Ni-doped MgMn2O4 showed less dependence on the surface structures.

Original language	English
Pages (from-to)	72-79
Journal	Applied Surface Science
Volume	385
Early online date	20 May 2016
DOIs	https://doi.org/10.1016/j.apsusc.2016.05.096
Publication status	Published - 1 Nov 2016

Keywords

Surface stability
Mg ion batteries
Density functional theory

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10.1016/j.apsusc.2016.05.096

Fu Richard magnesium and ion batteries-finalAccepted author manuscript, 921 KB

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title = "Surface Stability of Spinel MgNi0.5Mn1.5O4 and MgMn2O4 as Cathode Materials for Magnesium Ion Batteries",

abstract = "Rechargeable ion batteries based on the intercalation of multivalent ions are attractive due to their high energy density and structural stability. Surface of cathode materials plays an important role for the electrochemical performance of the rechargeable ion batteries. In this work we calculated surface energies of (001), (110) and (111) facets with different terminations in spinel MgMn2O4 and MgNi0.5Mn1.5O4 cathodes. Results showed clearly that atomic reconstruction occurred due to surface relaxation. The surface energies for the (001), (110) and (111) surfaces of the MgNi0.5Mn1.5O4 were 0.08, 0.13 and 0.11 J/m2, respectively, whereas those of the Ni-doped MgMn2O4 showed less dependence on the surface structures.",

keywords = "Surface stability, Mg ion batteries, Density functional theory",

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T1 - Surface Stability of Spinel MgNi0.5Mn1.5O4 and MgMn2O4 as Cathode Materials for Magnesium Ion Batteries

AU - Jin, Wei

AU - Yin, Guangqiang

AU - Fu, Yong Qing

PY - 2016/11/1

Y1 - 2016/11/1

N2 - Rechargeable ion batteries based on the intercalation of multivalent ions are attractive due to their high energy density and structural stability. Surface of cathode materials plays an important role for the electrochemical performance of the rechargeable ion batteries. In this work we calculated surface energies of (001), (110) and (111) facets with different terminations in spinel MgMn2O4 and MgNi0.5Mn1.5O4 cathodes. Results showed clearly that atomic reconstruction occurred due to surface relaxation. The surface energies for the (001), (110) and (111) surfaces of the MgNi0.5Mn1.5O4 were 0.08, 0.13 and 0.11 J/m2, respectively, whereas those of the Ni-doped MgMn2O4 showed less dependence on the surface structures.

AB - Rechargeable ion batteries based on the intercalation of multivalent ions are attractive due to their high energy density and structural stability. Surface of cathode materials plays an important role for the electrochemical performance of the rechargeable ion batteries. In this work we calculated surface energies of (001), (110) and (111) facets with different terminations in spinel MgMn2O4 and MgNi0.5Mn1.5O4 cathodes. Results showed clearly that atomic reconstruction occurred due to surface relaxation. The surface energies for the (001), (110) and (111) surfaces of the MgNi0.5Mn1.5O4 were 0.08, 0.13 and 0.11 J/m2, respectively, whereas those of the Ni-doped MgMn2O4 showed less dependence on the surface structures.

KW - Surface stability

KW - Mg ion batteries

KW - Density functional theory

U2 - 10.1016/j.apsusc.2016.05.096

DO - 10.1016/j.apsusc.2016.05.096

M3 - Article

SN - 0169-4332

SN - 1873-5584

VL - 385

SP - 72

EP - 79

JO - Applied Surface Science

JF - Applied Surface Science

ER -

Surface Stability of Spinel MgNi0.5Mn1.5O4 and MgMn2O4 as Cathode Materials for Magnesium Ion Batteries

Abstract

Keywords

UN SDGs

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