Electrode potential and activation energy of sodium transition-metal oxides as cathode materials for sodium batteries: A first-principles investigation

Li, Guobao; Yue, Xin; Luo, Gaixia; Zhao, Jijun

doi:10.1016/j.commatsci.2015.04.027

Cited by 28 publications

(17 citation statements)

References 72 publications

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“…The TDOS of Na 0.67 NiO 2 shows a good electronic conductivity that is in good agreement with previous results . The lower region of the valence band (∼−7 eV < E < ∼−3 eV) is occupied by O-2p states, while the middle part (∼−3 eV < E < ∼−0.8 eV) is occupied by Ni 3d states.…”

Section: Results and Discussionsupporting

confidence: 91%

Assessing Atomic-Phase Transitions and Ion Transport in Layered Na_xNiO₂ (x ≤ 0.67) Cathode Materials

et al. 2021

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Ni-based layered transition-metal oxides are advanced cathode materials used in rechargeable Na-ion batteries due to their high specific capacity; however, their applications are blocked by irreversible phase transitions and rapid capacity decay in high-voltage cycles. In this study, we explore the structural phase transitions and their effects on the performance degradation of layered Na x NiO 2 (x ≤ 0.67) cathode materials at the atomic level. When x values between 0.16 and 0.22 in Na x NiO 2 , a phase transition occurs from P2 to O2. The diffusion of Na ions differs in the two phases: (1) in the P2 phase, Na ions tend to migrate from Na1 to Na2, whereas Na ions diffuse to the nearest neighbor sites in the O2 phase. (2) The diffusion coefficient of Na ions in the P2 phase is approximately 9 times greater than that in the O2 phase, and the diffusion time of the former is nearly 10 times faster than the latter. In particular, oxygen vacancies, which more easily form in the O2 phase than in the P2 phase, can significantly inhibit Na-ion migration because they shorten the Na intralayer spacing and promote Ni ions into the Na layer to block the Na-ion diffusion channel. As a result, the P2− O2 phase transitions and presence of oxygen vacancies degrade the performance of Na x NiO 2 cathode materials. Understanding the degradation mechanism at the atomic level can facilitate the future development of high-performance cathodes for Na-ion batteries.

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Section: Results and Discussionsupporting

confidence: 91%

Assessing Atomic-Phase Transitions and Ion Transport in Layered Na_xNiO₂ (x ≤ 0.67) Cathode Materials

et al. 2021

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“…The computed diffusion barrier of Na in NaCoO 2 is only 0.31 eV, which is consistent with those in previous reports. 32,33 For Na-based layered TM sulfides, the diffusion barriers are even lower (0.22 eV for NaScS 2 and 0.19 eV for NaTiS 2 ), which could be attributed to the lower electronegativity of S atoms. However, for some materials, such as NaAlSi, the diffusion barriers are higher than 0.6 eV, which can be ascribed to the large volume change.…”

Section: Resultsmentioning

confidence: 99%

An effective method to screen sodium-based layered materials for sodium ion batteries

Zhang

Yao

et al. 2018

npj Comput Mater

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Due to the high cost and insufficient resource of lithium, sodium-ion batteries are widely investigated for large-scale applications. Typically, insertion-type materials possess better cyclic stability than alloy-type and conversion-type ones. Therefore, in this work, we proposed a facile and effective method to screen sodium-based layered materials based on Materials Project database as potential candidate insertion-type materials for sodium ion batteries. The obtained Na-based layered materials contains 38 kinds of space group, which reveals that the credibility of our screening approach would not be affected by the space group. Then, some important indexes of the representative materials, including the average voltage, volume change and sodium ion mobility, were further studied by means of density functional theory computations. Some materials with extremely low volume changes and Na diffusion barriers are promising candidates for sodium ion batteries. We believe that our classification algorithm could also be used to search for other alkali and multivalent ion-based layered materials, to accelerate the development of battery materials.

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“…Ersan et al showed new 2D forms of RuS 2 and RuSe 2 , also they investigated stability, electronic, magnetic, optical, and thermodynamic properties of these structures in detail [31]. In addition to TMDs, transition metal dioxides (TMOs) layers can exist [32,33], and many studies show TMOs can be good cathode material for alkali (Li, Na) ion batteries [34][35][36][37] For the case of TMOs, monolayer manganese dioxide (MnO 2 ) was synthesised successfully by Omomo et al [38]. With this motivation, we have studied 2D RuO 2 monolayer systematically based on first-principles density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

Stable monolayer of the RuO₂ structure by the Peierls distortion

Ersan

Özaydın

Aktürk

2018

Philosophical Magazine

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In this paper, we presented a stable two-dimensional ruthenium dioxide monolayer by using first-principles calculations within density functional theory. In contrast to ordinary hexagonal and octahedral structures of metal dichalcogenides, RuO 2 is stable in the distorted phase of the structure as a result of occurring charge density wave. A comprehensive analysis including the calculation of vibration frequencies, mechanical properties, and ab initio molecular dynamics at 300 K affirms that RuO 2 monolayer structure is stable dynamically and thermally and convenient for applications at room temperature. We also investigated the electronic and optical properties of RuO 2 and it is found that RuO 2 has of 0.74 eV band gap which is in the infrared region and very suitable for infrared detectors.

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Electrode potential and activation energy of sodium transition-metal oxides as cathode materials for sodium batteries: A first-principles investigation

Cited by 28 publications

References 72 publications

Assessing Atomic-Phase Transitions and Ion Transport in Layered Na_xNiO₂ (x ≤ 0.67) Cathode Materials

Assessing Atomic-Phase Transitions and Ion Transport in Layered Na_xNiO₂ (x ≤ 0.67) Cathode Materials

An effective method to screen sodium-based layered materials for sodium ion batteries

Stable monolayer of the RuO₂ structure by the Peierls distortion

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Electrode potential and activation energy of sodium transition-metal oxides as cathode materials for sodium batteries: A first-principles investigation

Cited by 28 publications

References 72 publications

Assessing Atomic-Phase Transitions and Ion Transport in Layered NaxNiO2 (x ≤ 0.67) Cathode Materials

Assessing Atomic-Phase Transitions and Ion Transport in Layered NaxNiO2 (x ≤ 0.67) Cathode Materials

An effective method to screen sodium-based layered materials for sodium ion batteries

Stable monolayer of the RuO2 structure by the Peierls distortion

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Product

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Assessing Atomic-Phase Transitions and Ion Transport in Layered Na_xNiO₂ (x ≤ 0.67) Cathode Materials

Assessing Atomic-Phase Transitions and Ion Transport in Layered Na_xNiO₂ (x ≤ 0.67) Cathode Materials

Stable monolayer of the RuO₂ structure by the Peierls distortion