The Intercalation Phase Diagram of Mg in V<sub>2</sub>O<sub>5</sub> from First-Principles

Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele; Abdellahi, Aziz; Urban, Alexander; Malik, Rahul; Ceder, Gerbrand

doi:10.1021/acs.chemmater.5b00957

Cited by 141 publications

(202 citation statements)

References 73 publications

(132 reference statements)

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“…In addition to unveiling complicated mechanism in the magnesiation of rMB cathode (Gautam et al, 2015Ling et al, 2015), computational work helps find suitable cathode candidate for experimental studies. Liu et al (2015) found that among various spinel compounds MnO2 is particularly interesting due to the stability especially at charged state.…”

Section: Computational Studiesmentioning

confidence: 99%

Manganese Dioxide As Rechargeable Magnesium Battery Cathode

Ling¹,

Zhang²

2017

Front. Energy Res.

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Rechargeable magnesium battery (rMB) has received increased attention as a promising alternative to current Li-ion technology. However, the lack of appropriate cathode that provides high-energy density and good sustainability greatly hinders the development of practical rMBs. To date, the successful Mg 2+ -intercalation was only achieved in only a few cathode hosts, one of which is manganese dioxide. This review summarizes the research activity of studying MnO2 in magnesium cells. In recent years, the cathodic performance of MnO2 was impressively improved to the capacity of >150-200 mAh g −1 at voltage of 2.6-2.8 V with cyclability to hundreds or more cycles. In addition to reviewing electrochemical performance, we sketch a mechanistic picture to show how the fundamental understanding about MnO2 cathode has been changed and how it paved the road to the improvement of cathode performance.

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Section: Computational Studiesmentioning

confidence: 99%

Manganese Dioxide As Rechargeable Magnesium Battery Cathode

Ling¹,

Zhang²

2017

Front. Energy Res.

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“…• Li in spinel LiTiS 2 (linear MEP); 51,52 • Zn in spinel ZnMn 2 O 4 (linear MEP); 23,53 • Zn in post-spinel ZnMn 2 O 4 (linear MEP); 54 • Li in olivine LiFePO 4 (curved MEP); [55][56][57][58][59] • Mg in δ-MgV 2 O 5 (curved MEP); 25,26,60,61 • Ca in layered CaMoO 3 (curved MEP). 62 To quantify the accuracy of the PathFinder algorithm in reproducing the geometry of the fully converged MEP, we define an error metric, shown schematically in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…b) Author to whom correspondence should be addressed. Electronic mail: gceder@berkeley.edu community and specifically in battery research, NEB has been applied successfully to address Li [17][18][19][20][21][22] and multivalent ion [23][24][25][26]66,67 diffusion in a multitude of cathode materials and ionic conductors. 27,28 In a NEB calculation, a group of images (replicas) of the system is interpolated between the initial and final states.…”

Section: Introductionmentioning

confidence: 99%

An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

Rong

Kitchaev

Canepa

et al. 2016

The Journal of Chemical Physics

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A climbing image nudged elastic band method for finding saddle points and minimum energy paths The Journal of Chemical Physics 113, 9901 (2000) In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT charge density reproduces the true NEB path within a 0.2 Å deviation and yields up to a 25% improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license

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“…Other first principles calculations on V 2 O 5 highly overestimated the c-lattice parameters, and hence produced large discrepancies in physical properties 41, 51-53, 72, 74-79,17, 65 . Recent studies [80][81][82][83][84][85][86] (TABLE I). Moreover, the calculated V-O bond lengths and bond angles by this approach agree very well with the experimental values.…”

Section: B Role Of Van-der Walls and Hubbard Onsite Interaction Inv mentioning

confidence: 99%

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Singh

Gupta

Mishra

et al. 2017

Phys. Chem. Chem. Phys.

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We present the structural and dynamical studies of layered vanadium pentaoxide (V 2 O 5 ). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not show any evidence of structural phase transition or decomposition of α-V 2 O 5 , contrary to the previous transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) experiments. The inelastic neutron scattering measurements performed up to 673 K corroborate the result of our X-ray diffraction measurements. The analysis of the experimental data is carried out using ab-initio lattice dynamics calculation. The important role of van der-Waals dispersion and Hubbard interactions on the structure and dynamics is revealed through the abinitio calculations. The calculated anisotropic thermal expansion behavior agrees well with temperature dependent X-ray diffraction. The mechanism of anisotropic thermal expansion and anisotropic linear compressibility is discussed in terms of calculated anisotropy in Grüneisen parameters and elastic coefficients. The calculated Gibbs free energy in various phases of V 2 O 5 is used to understand the high pressure and temperature phase diagram of the compound. Softening of elastic constant (C 66 ) with pressure suggests a possibility of shear mechanism for α to β phase transformation under pressure.

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The Intercalation Phase Diagram of Mg in V₂O₅ from First-Principles

Cited by 141 publications

References 73 publications

Manganese Dioxide As Rechargeable Magnesium Battery Cathode

Manganese Dioxide As Rechargeable Magnesium Battery Cathode

An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

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The Intercalation Phase Diagram of Mg in V2O5 from First-Principles

Cited by 141 publications

References 73 publications

Manganese Dioxide As Rechargeable Magnesium Battery Cathode

Manganese Dioxide As Rechargeable Magnesium Battery Cathode

An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Contact Info

Product

Resources

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The Intercalation Phase Diagram of Mg in V₂O₅ from First-Principles

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics