Unraveling the Positive Roles of Point Defects on Carbon Surfaces in Nonaqueous Lithium-Oxygen Batteries

Journal of Physical Chemistry C

Volumn 120, Issue 33, 2016, Pages 18394-18402

  Jiang, H R ^a   Tan, P ^a   Liu, M ^a   Zeng, Y K ^a   Zhao, T S ^a  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COST EFFECTIVENESS; ELECTRIC BATTERIES; ELECTRIC CONDUCTIVITY; ENERGY GAP; FREE ENERGY; LITHIUM; LITHIUM BATTERIES; POINT DEFECTS; SECONDARY BATTERIES;

BAND-GAP SEMICONDUCTORS; DEFECTIVE STRUCTURES; ELECTRICAL CONDUCTIVITY; FIRST-PRINCIPLES CALCULATION; FREE-ENERGY DIAGRAMS; HIGH ELECTRICAL CONDUCTIVITY; HIGH SPECIFIC SURFACE AREA; LITHIUM-OXYGEN BATTERIES;

DEFECTS;

EID: 84984656444     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b04241     Document Type: Article

References (57)

1. Tarascon, J.-M.; Poizot, P.; Laruelle, S.; Grugeon, S.; Dupont, L. Nano-sized transition-metal oxides as negative-electrode materials for lithium-ion batteries Nature 2000, 407, 496-499 10.1038/35035045
2. Wakihara, M. Recent developments in lithium ion batteries Mater. Sci. Eng., R 2001, 33, 109-134 10.1016/S0927-796X(01)00030-4
3. Nam, K. T.; Kim, D. W.; Yoo, P. J.; Chiang, C. Y.; Meethong, N.; Hammond, P. T.; Chiang, Y. M.; Belcher, A. M. Virus-enabled synthesis and assembly of nanowires for lithium ion battery electrodes Science 2006, 312, 885-888 10.1126/science.1122716
4. Etacheri, V.; Marom, R.; Elazari, R.; Salitra, G.; Aurbach, D. Challenges in the development of advanced Li-ion batteries: a review Energy Environ. Sci. 2011, 4, 3243-3262 10.1039/c1ee01598b
5. 3OCl anti-perovskite superionic conductor Phys. Chem. Chem. Phys. 2015, 17, 32547-32555 10.1039/C5CP05722A
6. Jiang, H.; Lu, Z.; Wu, M.; Ciucci, F.; Zhao, T. Borophene: A promising anode material offering high specific capacity and high rate capability for lithium-ion batteries Nano Energy 2016, 23, 97-104 10.1016/j.nanoen.2016.03.013
7. 2C Monolayer as Anodes for Lithium-Ion and Sodium-Ion Batteries J. Phys. Chem. Lett. 2016, 7, 937-943 10.1021/acs.jpclett.6b00171
8. 2 battery with an integrated electrolyte and cathode structure Energy Environ. Sci. 2015, 8, 2782-2790 10.1039/C5EE01604E
9. Jung, C.; Zhao, T.; An, L.; Zeng, L.; Wei, Z. Screen printed cathode for non-aqueous lithium-oxygen batteries J. Power Sources 2015, 297, 174-180 10.1016/j.jpowsour.2015.07.089
10. Xu, J.; Wang, Z.; Xu, D.; Zhang, L.; Zhang, X. Tailoring deposition and morphology of discharge products towards high-rate and long-life lithium-oxygen batteries Nat. Commun. 2013, 4, 2438 10.1038/ncomms3438
11. 2/NiO cathode enables the operation of non-aqueous lithium-air batteries in ambient air Energy Environ. Sci. 2016, 9, 1783-1793 10.1039/C6EE00550K
12. 2 battery Science 2012, 337, 563-566 10.1126/science.1223985
13. Abraham, K.; Jiang, Z. A polymer electrolyte-based rechargeable lithium/oxygen battery J. Electrochem. Soc. 1996, 143, 1-5 10.1149/1.1836378
14. Girishkumar, G.; McCloskey, B.; Luntz, A.; Swanson, S.; Wilcke, W. Lithium-air battery: promise and challenges J. Phys. Chem. Lett. 2010, 1, 2193-2203 10.1021/jz1005384
15. Tran, C.; Yang, X.; Qu, D. Investigation of the gas-diffusion-electrode used as lithium/air cathode in non-aqueous electrolyte and the importance of carbon material porosity J. Power Sources 2010, 195, 2057-2063 10.1016/j.jpowsour.2009.10.012
16. 2 Batteries ACS Appl. Mater. Interfaces 2013, 5, 13426-13431 10.1021/am404336f
17. Tan, P.; Shyy, W.; Wei, Z.; An, L.; Zhao, T. A carbon powder-nanotube composite cathode for non-aqueous lithium-air batteries Electrochim. Acta 2014, 147, 1-8 10.1016/j.electacta.2014.09.074
18. Tan, P.; Shyy, W.; An, L.; Wei, Z.; Zhao, T. A gradient porous cathode for non-aqueous lithium-air batteries leading to a high capacity Electrochem. Commun. 2014, 46, 111-114 10.1016/j.elecom.2014.06.026
19. Xu, Y.; Shelton, W. A. Oxygen reduction by lithium on model carbon and oxidized carbon structures J. Electrochem. Soc. 2011, 158, A1177-A1184 10.1149/1.3625620
20. 2 batteries J. Phys. Chem. Lett. 2012, 3, 997-1001 10.1021/jz300243r
21. 2 cells J. Am. Chem. Soc. 2013, 135, 494-500 10.1021/ja310258x
22. Itkis, D. M.; Semenenko, D. A.; Kataev, E. Y.; Belova, A. I.; Neudachina, V. S.; Sirotina, A. P.; Hävecker, M.; Teschner, D.; Knop-Gericke, A.; Dudin, P. et al. Reactivity of carbon in lithium-oxygen battery positive electrodes Nano Lett. 2013, 13, 4697-4701 10.1021/nl4021649
23. 2 Battery Cathode Electrochemistry 2012, 80, 783-786 10.5796/electrochemistry.80.783
24. 2 batteries Carbon 2012, 50, 4794-4803 10.1016/j.carbon.2012.06.003
25. Huang, S.; Fan, W.; Guo, X.; Meng, F.; Liu, X. Positive role of surface defects on carbon nanotube cathodes in overpotential and capacity retention of rechargeable lithium-oxygen batteries ACS Appl. Mater. Interfaces 2014, 6, 21567-21575 10.1021/am506564n
26. Ren, X.; Wang, B.; Zhu, J.; Liu, J.; Zhang, W.; Wen, Z. The doping effect on the catalytic activity of graphene for oxygen evolution reaction in a lithium-air battery: a first-principles study Phys. Chem. Chem. Phys. 2015, 17, 14605-14612 10.1039/C5CP00869G
27. 2 Batteries ACS Catal. 2015, 5, 4309-4317 10.1021/acscatal.5b00332
28. 2 Batteries J. Phys. Chem. C 2016, 120, 6612-6618 10.1021/acs.jpcc.6b00136
29. Gonze, X.; Beuken, J.; Caracas, R.; Detraux, F.; Fuchs, M.; Rignanese, G.; Sindic, L.; Verstraete, M.; Zerah, G.; Jollet, F. et al. First-principles computation of material properties: the ABINIT software project Comput. Mater. Sci. 2002, 25, 478-492 10.1016/S0927-0256(02)00325-7
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
31. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
32. Cabrera-Sanfelix, P.; Darling, G. R. Dissociative adsorption of water at vacancy defects in graphite J. Phys. Chem. C 2007, 111, 18258-18263 10.1021/jp076241b
33. Jalkanen, J.; Halonen, M.; Fernández-Torre, D.; Laasonen, K.; Halonen, L. A computational study of the adsorption of small Ag and Au nanoclusters on graphite J. Phys. Chem. A 2007, 111, 12317-12326 10.1021/jp074969m
34. Wang, S.; Xuezhi, K.; Zhang, W.; Gong, W.; Huai, P.; Zhang, W.; Zhu, Z. Fluorine interaction with defects on graphite surface by a first-principles study Appl. Surf. Sci. 2014, 292, 488-493 10.1016/j.apsusc.2013.12.001
35. Xia, D.; Ren, C.; Zhang, W.; Han, H.; Wang, C.; Zhang, X.; Cheng, C.; Huai, P. Theoretical study of the interaction between metallic fission products and defective graphite Comput. Mater. Sci. 2015, 106, 129-134 10.1016/j.commatsci.2015.04.029
36. Jiang, H.; Wu, M.; Zhou, X.; Yan, X.; Zhao, T. Computational Insights into the Effect of Carbon Structures at the Atomic Level for Non-Aqueous Sodium-Oxygen Batteries J. Power Sources 2016, 325, 91-97 10.1016/j.jpowsour.2016.05.132
37. Chase, M. W. NIST-JANAF Thermochemical Tables, 4 th ed.; American Institute of Physics: Melville, NY, 1998.
38. Hummelshøj, J. S.; Blomqvist, J.; Datta, S.; Vegge, T.; Rossmeisl, J.; Thygesen, K. S.; Luntz, A.; Jacobsen, K. W.; Nørskov, J. K. Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery J. Chem. Phys. 2010, 132, 071101 10.1063/1.3298994
39. 2 electrochemistry J. Chem. Phys. 2013, 138, 034703 10.1063/1.4773242
40. Kim, B. G.; Kim, H.; Back, S.; Nam, K. W.; Jung, Y.; Han, Y.; Choi, J. W. Improved reversibility in lithium-oxygen battery: Understanding elementary reactions and surface charge engineering of metal alloy catalyst Sci. Rep. 2014, 4, 4225 10.1038/srep04225
41. 2 batteries through surface atom arrangement of PdCu nanocatalysts Energy Environ. Sci. 2014, 7, 1362-1368 10.1039/c3ee43437k
42. Hwang, Y.; Yun, K.; Chung, Y. Carbon-free and two-dimensional cathode structure based on silicene for lithium-oxygen batteries: A first-principles calculation J. Power Sources 2015, 275, 32-37 10.1016/j.jpowsour.2014.11.016
43. Lee, M.; Hwang, Y.; Yun, K.; Chung, Y. Greatly improved electrochemical performance of lithium-oxygen batteries with a bimetallic platinum-copper alloy catalyst J. Power Sources 2015, 288, 296-301 10.1016/j.jpowsour.2015.04.143
44. 2 battery: A density functional theory study J. Power Sources 2015, 277, 222-227 10.1016/j.jpowsour.2014.12.021
45. Ren, X.; Zhu, J.; Du, F.; Liu, J.; Zhang, W. B-Doped Graphene as Catalyst to Improve Charge Rate of Lithium-Air Battery J. Phys. Chem. C 2014, 118, 22412-22418 10.1021/jp505876z
46. 2 Battery ACS Catal. 2015, 5, 73-81 10.1021/cs5014442
47. 2-bonded materials Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 033407 10.1103/PhysRevB.80.033407
48. Banhart, F.; Kotakoski, J.; Krasheninnikov, A. V. Structural defects in graphene ACS Nano 2011, 5, 26-41 10.1021/nn102598m
49. Sen, D.; Thapa, R.; Chattopadhyay, K. Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study Int. J. Hydrogen Energy 2013, 38, 3041-3049 10.1016/j.ijhydene.2012.12.113
50. Zhang, L.; Xia, Z. Mechanisms of oxygen reduction reaction on nitrogen-doped graphene for fuel cells J. Phys. Chem. C 2011, 115, 11170-11176 10.1021/jp201991j
51. Zhang, L.; Niu, J.; Li, M.; Xia, Z. Catalytic mechanisms of sulfur-doped graphene as efficient oxygen reduction reaction catalysts for fuel cells J. Phys. Chem. C 2014, 118, 3545-3553 10.1021/jp410501u
52. Yan, H.; Xu, B.; Shi, S.; Ouyang, C. First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Li-air batteries J. Appl. Phys. 2012, 112, 104316 10.1063/1.4766919
53. Liu, Y.; Artyukhov, V. I.; Liu, M.; Harutyunyan, A. R.; Yakobson, B. I. Feasibility of lithium storage on graphene and its derivatives J. Phys. Chem. Lett. 2013, 4, 1737-1742 10.1021/jz400491b
54. 3 and LiOH J. Phys. Chem. C 2014, 118, 26591-26598 10.1021/jp5093306
55. 2 batteries Chem. Commun. 2012, 48, 6948-6950 10.1039/c2cc32844e
56. Wei, Z.; Tan, P.; An, L.; Zhao, T. A non-carbon cathode electrode for lithium-oxygen batteries Appl. Energy 2014, 130, 134-138 10.1016/j.apenergy.2014.05.029
57. Wei, Z.; Zhao, T.; Zhu, X.; An, L.; Tan, P. Integrated Porous Cathode made of Pure Perovskite Lanthanum Nickel Oxide for Nonaqueous Lithium-Oxygen Batteries Energy Technology 2015, 3, 1093-1100 10.1002/ente.201500153