Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

被引：371

作者：

Hummelshoj, J. S. ^{[1
]}

Blomqvist, J. ^{[1
]}

Datta, S. ^{[1
]}

Vegge, T. ^{[2
]}

Rossmeisl, J. ^{[1
]}

Thygesen, K. S. ^{[1
]}

Luntz, A. C. ^{[3
,4
]}

Jacobsen, K. W. ^{[1
]}

Norskov, J. K. ^{[1
]}

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Design, Dept Phys, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Riso Natl Lab Sustainable Energy, Mat Res Div, DK-2800 Lyngby, Denmark

[3] Univ So Denmark, Inst Chem & Phys, DK-5230 Odense, Denmark

[4] IBM Almaden Res, San Jose, CA 95120 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 07期

关键词：

density functional theory; electrochemical electrodes; electrochemistry; free energy; lithium compounds; oxygen; REDUCTION;

D O I：

10.1063/1.3298994

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, we introduce a reaction free energy diagram and identify possible origins of the overpotential for both processes. We also address the question of electron conductivity through the Li2O2 electrode and show that in the presence of Li vacancies Li2O2 becomes a conductor.

引用

页数：4

共 16 条

[1] A polymer electrolyte-based rechargeable lithium/oxygen battery [J].

Abraham, KM ;

Jiang, Z .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1996, 143 (01) :1-5

[2]

Atkins Peter., 2002, Atkins's Physical Chemistry, V7th

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

BLOCHL, PE .

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

[4] Projector augmented wave method:: ab initio molecular dynamics with full wave functions [J].

Blöchl, PE ;

Först, CJ ;

Schimpl, J .

BULLETIN OF MATERIALS SCIENCE, 2003, 26 (01) :33-41

[5]

Chase M.W., 1998, J. of Physical and Chemical Reference Data, DOI 10.18434/T42S31

[6] An O2 cathode for rechargeable lithium batteries:: The effect of a catalyst [J].

Debart, Aurelie ;

Bao, Jianli ;

Armstrong, Graham ;

Bruce, Peter G. .

JOURNAL OF POWER SOURCES, 2007, 174 (02) :1177-1182

[7] 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)

[8] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

[9] Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory [J].

Karlberg, G. S. ;

Rossmeisl, J. ;

Norskov, J. K. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (37) :5158-5161

[10] yambo: An ab initio tool for excited state calculations [J].

Marini, Andrea ;

Hogan, Conor ;

Gruening, Myrta ;

Varsano, Daniele .

COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (08) :1392-1403

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