Unveiling the charge migration mechanism in Na2O2: implications for sodium–air batteries
Literature Information
Rafael B. Araujo, Sudip Chakraborty
Metal–air batteries have become promising candidates for modern energy storage due to their high theoretical energy density in comparison to other storage devices. The lower overpotential of Na compared with Li makes Na–air batteries more efficient in terms of battery lifetime. Additionally, the abundance of Na over Li is another advantage for Na batteries compared to Li batteries. Na2O2 is one of the main products of sodium–air battery reactions. The efficiency of air cells is always related to the charge transport mechanisms in the formed product. To unveil these diffusion mechanisms in one of the main products of the cell reaction Na–O2 we systematically investigate the mobility of charge carriers as well as the electronic structural properties of sodium peroxide. The framework of the density functional theory based on hybrid functional approach is used to study the mobility of charge carriers and intrinsic defects in Na2O2. Our calculations reveal that the formation of small electron and hole polarons is preferentially occurring over the delocalized state in the crystal structure of Na2O2. The migration of these small polarons displays activation energies of about 0.92 eV and 0.32 eV for the electron and hole polarons respectively, while the analysis of the charged sodium vacancy mobility reveals an activation energy of about 0.5 eV. These results suggest that the charge transport in sodium peroxide would mainly occur through the diffusion of hole polarons.
Recommended Journals

Advanced Engineering Materials

Coloration Technology

Nature Reviews Drug Discovery

Mini-Reviews in Medicinal Chemistry

European Journal of Organic Chemistry

Molecules

Environmental Toxicology and Pharmacology

Current Pharmaceutical Biotechnology

Journal of Enzyme inhibition and Medicinal Chemistry

Photochemical & Photobiological Sciences
Related Literature
Second harmonic generation study of myoglobin and hemoglobin and their protoporphyrin IX chromophore at the water/1,2-dichloroethane interface
Juliette Perrenoud-Rinuy, Pierre-François Brevet, Hubert H. Girault
DOI: 10.1039/B202338E
Photophysical study of 5-substituted benzofurazan compounds as fluorogenic probes
Seiichi Uchiyama, Kazuyuki Takehira, Shigeru Kohtani, Tomofumi Santa, Ryoichi Nakagaki, Seiji Tobita, Kazuhiro Imai
DOI: 10.1039/B202367A
Simulation of maintenance of the epidermis
Bengt Kasemo
DOI: 10.1039/B205795F
A disjoining pressure study of n-dodecyl-β-D-maltoside foam films
Cosima Stubenrauch, Judith Schlarmann, Reinhard Strey
DOI: 10.1039/B205728J
Proton shielding calculations in C6H6⋯H–CX3, X = H, F, Cl and Br, complexes
Yuthana Tantirungrotechai, Somsak Tonmunphean, Atchara Wijitkosoom
DOI: 10.1039/B206135J
Temperature-dependent studies of solvated electrons in liquid water with two and three femtosecond pulse sequences
Andreas Hertwig, Horst Hippler, Andreas-N. Unterreiner
DOI: 10.1039/B204530N
MSA-NRTL model for the description of the thermodynamic properties of electrolyte solutions
J.-P. Simonin, O. Bernard, W. Kunz
DOI: 10.1039/B204841H
Investigations on the stability of thiol stabilized semiconductor nanoparticles
Herwig Döllefeld, Kathrin Hoppe, Joanna Kolny, Kristian Schilling, Horst Weller, Alexander Eychmüller
DOI: 10.1039/B202101C
Collisional energy transfer in CH3 radical decomposition—experiment versus theory
E. Goos, H. Hippler, C. Kachiani, H. Svedung
DOI: 10.1039/B110267M
OH-initiated oxidation of benzene Part II.Influence of elevated NOx concentrations
Björn Klotz, Rainer Volkamer, Michael D. Hurley, Mads P. Sulbaek Andersen, Ole John Nielsen, Ian Barnes, Takashi Imamura, Klaus Wirtz, Karl-Heinz Becker, Ulrich Platt, Timothy J. Wallington, Nobuaki Washida
DOI: 10.1039/B204398J
You might also like
How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?
Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...
What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?
Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...
Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?
Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...
Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?
Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...
Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?
Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...
Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?
(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...
How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?
(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...
What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?
Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...
What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?
6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...
Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?
3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




