Significant role of oxygen redox reaction with O2-release in Li-excess cation-disordered rock-salt cathodes Li2+2xMn1-xTi1-xO4: First-principles calculations

被引：8

作者：

Hamaguchi, Motoyuki ^{[1
]}

Momida, Hiroyoshi ^{[1
,2
]}

Oguchi, Tamio ^{[1
,2
]}

机构：

[1] Osaka Univ, Inst Sci & Ind Res, Ibaraki, Osaka 5670047, Japan

[2] Kyoto Univ, ESICB, Kyoto 6158245, Japan

来源：

ELECTROCHIMICA ACTA | 2020年 / 330卷

关键词：

Li-ion battery; Li-excess cation-disordered rock-salt cathode; Oxygen redox reaction; First-principles calculation; POSITIVE-ELECTRODE; LITHIUM-EXCESS; BATTERIES; LI2NITIO4; OXIDES; INTERCALATION; GENERATION; LI2FETIO4; ALGORITHM; LI2MNTIO4;

D O I：

10.1016/j.electacta.2019.135286

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Cation-disordered rock-salt oxides Li2+2xMn1-xTi1-xO4 with Li-excess x are promising Li-ion battery cathodes employing the anion-redox strategy. To clarify cathode properties including cation and anion redox reactions with O-2-releases, first-principles calculations are performed for Li2+2xMn1-xTi1-xO4 with x ranging from 0 to 0.3. Effects of x on voltage-capacity curves and electronic structures are discussed, showing that Mn-redox reactions predominate in early charging processes. As charging reactions further proceed, O-redox reactions contribute to the cathode reactions more significantly for higher x. O atoms tend to be released from the cathodes especially in late charging processes with a trend of easier O-2-release for higher x, possibly accounting for lower experimental capacities than theoretical values. (C) 2019 Elsevier Ltd. All rights reserved.

引用

页数：8

共 45 条

[1] Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides [J].

Aydinol, MK ;

Kohan, AF ;

Ceder, G ;

Cho, K ;

Joannopoulos, J .

PHYSICAL REVIEW B, 1997, 56 (03) :1354-1365

[2] First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries [J].

Aydinol, MK ;

Ceder, G .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1997, 144 (11) :3832-3835

[3] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] Linear response approach to the calculation of the effective interaction parameters in the LDA+U method [J].

Cococcioni, M ;

de Gironcoli, S .

PHYSICAL REVIEW B, 2005, 71 (03)

[6] Pseudopotentials periodic table: From H to Pu [J].

Dal Corso, Andrea .

COMPUTATIONAL MATERIALS SCIENCE, 2014, 95 :337-350

[7] Electrochemical characteristics of Li2-xVTiO4 rock salt phase in Li-ion batteries [J].

Dominko, R. ;

Garrido, C. Vidal-Abraca ;

Bele, M. ;

Kuezma, M. ;

Arcon, I. ;

Gaberscek, M. .

JOURNAL OF POWER SOURCES, 2011, 196 (16) :6856-6862

[8] Advanced capabilities for materials modelling with QUANTUM ESPRESSO [J].

Giannozzi, P. ;

Andreussi, O. ;

Brumme, T. ;

Bunau, O. ;

Nardelli, M. Buongiorno ;

Calandra, M. ;

Car, R. ;

Cavazzoni, C. ;

Ceresoli, D. ;

Cococcioni, M. ;

Colonna, N. ;

Carnimeo, I. ;

Dal Corso, A. ;

de Gironcoli, S. ;

Delugas, P. ;

DiStasio, R. A., Jr. ;

Ferretti, A. ;

Floris, A. ;

Fratesi, G. ;

Fugallo, G. ;

Gebauer, R. ;

Gerstmann, U. ;

Giustino, F. ;

Gorni, T. ;

Jia, J. ;

Kawamura, M. ;

Ko, H-Y ;

Kokalj, A. ;

Kucukbenli, E. ;

Lazzeri, M. ;

Marsili, M. ;

Marzari, N. ;

Mauri, F. ;

Nguyen, N. L. ;

Nguyen, H-V ;

Otero-de-la-Roza, A. ;

Paulatto, L. ;

Ponce, S. ;

Rocca, D. ;

Sabatini, R. ;

Santra, B. ;

Schlipf, M. ;

Seitsonen, A. P. ;

Smogunov, A. ;

Timrov, I. ;

Thonhauser, T. ;

Umari, P. ;

Vast, N. ;

Wu, X. ;

Baroni, S. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 29 (46)

[9] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[10] First-Principles Study on Cathode Properties of Li2MTiO4 (M = V, Cr, Mn, Fe, Co, and Ni) with Oxygen Deficiency for Li-Ion Batteries [J].

Hamaguchi, Motoyuki ;

Momida, Hiroyoshi ;

Oguchi, Tamio .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2018, 87 (04)

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