Tuning electrochemical potential of LiCoO2 with cation substitution: First-principles predictions and electronic origin

Ionics

Volumn 20, Issue 3, 2014, Pages 315-321

  Varanasi, Arun Kumar ^a   Bhowmik, Arghya ^a   Sarkar, Tanmay ^a   Waghmare, Umesh V ^b   Bharadwaj, Mridula Dixit ^a  

^a Dr Raja Rammana Complex   (India)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

Bader charge analysis; Density functional theory; Electrochemical potential; Lithium ion battery cathode

Indexed keywords

EID: 84894695360     PISSN: 09477047     EISSN: 18620760     Source Type: Journal    
DOI: 10.1007/s11581-013-0970-6     Document Type: Article

References (31)

1. 2/carbon lithium ion battery. Solid State Ionics 69: 238-256.
2. Shukla AK, Prem Kumar T (2008) Materials for next generation lithium batteries. Curr Sci 94: 314-331.
3. 2 as cathode material for lithium ion batteries. Ionics 5: 421-425.
4. Whittingham MS (2004) Lithium batteries and cathode materials. Chem Rev 104: 4271-4301.
5. Armand M, Tarascon JM (2008) Building better batteries. Nature 451: 652-657.
6. 2 concaved cuboctahedrons from symmetry-controlled topological reactions. J Am Chem Soc 133: 262-270.
7. 2 as cathode materials for lithium-ion battery. Solid State Commun 146: 115-120.
8. Ceder G, Chiang YM, Sadoway DR, Aydinol MK, Jang YL, Huang B (1998) Identification of cathode materials for lithium batteries guided by first principles calculations. Nature 392: 694-696.
9. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136: B864-B871.
10. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140: A1133-A1138.
11. 4 cathode materials. Solid State Ionics 179: 2132-2136.
12. Ceder G, Aydinol MK, Kohan AF (1997) Application of first-principles calculations to the design of rechargeable Li-batteries. Comput Mat Sci 8: 161-169.
13. 2: a first principles study. Chem Mater 21: 3799-3809.
14. Kang K, Meng YS, Breger J, Grey CP, Ceder G (2006) Electrodes with high power and high capacity for rechargeable lithium batteries. Science 311: 977-980.
15. Aydinol MK, Kohan AF, Ceder G, Cho K, Joannopoulos J (1997) Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides. Phys Rev B 56: 1354-1365.
16. 4. Solid State Commun 132: 181-186.
17. 2. Electrochem Solid-State Lett 3: 301-304.
18. Ning G, Popov BN (2004) Cycle life modeling of lithium-ion batteries. J Electrochem Soc 151: A1584-A1591.
19. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University, New York.
20. Blochl PE (1994) Projector augmented-wave method. Phys Rev B 50: 17953-17979.
21. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46: 6671-6687.
22. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59: 1758-1775.
23. 2 as cathode in lithium-ion secondary batteries. Solid State Ionics 177: 317-322.
24. 2. Electrochim Acta 51: 7-13.
25. 2 in lithium rechargeable cells. Solid State Ionics 159: 223-232.
26. 2: structural features, magnetism and electrochemical characterization. Mater Chem Phys 121: 484-488.
27. 2 (x = 0. 0, 0. 1, 0. 2, 0. 3 and 0. 5) cathode materials for lithium ion rechargeable batteries. Ionics 13: 25-33.
28. Tang W, Sanville E, Henkelman G (2009) A grid based Bader analysis algorithm without lattice bias. J Phys Condens Matter 21: 084204.
29. Pavone M, Ritzmann AM, Carter EA (2011) Quantum mechanics based design principles for solid oxide fuel cell cathode materials. Energy Environ Sci 4: 4933-4937.
30. 2 for reversible lithium intercalation. Ionics 9: 388-394.
31. 2 cathode materials. Solid State Ionics 139: 47-56.