Ground-state search and modification effects of lanthanide substitution in LiNiO2: a first-principles study
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OpenAlex topics: Advancements in Battery Materials · Luminescence Properties of Advanced Materials · Advanced Battery Materials and Technologies
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References (32)
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1. Xia Y, Zheng J, Wang C, et al. Designing principle for Ni-rich cathode materials with high energy density for practical applications. Nano Energy, 2018, 49: 434–45210.1016/j.nanoen.2018.04.062 ↗
2. Myung ST, Maglia F, Park KJ, et al. Nickel-rich layered cathode materials for automotive lithium-ion batteries: achievements and perspectives. ACS Energy Lett, 2017, 2: 196–22310.1021/acsenergylett.6b00594 ↗
3. Xu J, Lin F, Doeff MM, et al. A review of Ni-based layered oxides for rechargeable Li-ion batteries. J Mater Chem A, 2017, 5: 874–90110.1039/C6TA07991A ↗
4. Liu W, Oh P, Liu X, et al. Nickel-rich layered lithium transition-metal oxide for high-energy lithium-ion batteries. Angew Chem Int Ed, 2015, 54: 4440–445710.1002/anie.201409262 ↗
5. Li W, Song B, Manthiram A. High-voltage positive electrode materials for lithium-ion batteries. Chem Soc Rev, 2017, 46: 3006–305910.1039/C6CS00875E ↗
6. Bianchini M, Roca-Ayats M, Hartmann P, et al. There and back again—the journey of LiNiO2 as a cathode active material. Angew Chem Int Ed, 2019, 58: 10434–1045810.1002/anie.201812472 ↗
7. Delmas C, Pérès JP, Rougier A, et al. On the behavior of the LixNiO2 system: an electrochemical and structural overview. J Power Sources, 1997, 68: 120–12510.1016/S0378-7753(97)02664-5 ↗
8. Peres JP, Delmas C, Rougier A, et al. The relationship between the composition of lithium nickel oxide and the loss of reversibility during the first cycle. J Phys Chem Solids, 1996, 57: 1057–106010.1016/0022-3697(95)00395-9 ↗
9. Chen H, Dawson JA, Harding JH. Effects of cationic substitution on structural defects in layered cathode materials LiNiO2. J Mater Chem A, 2014, 2: 798810.1039/c4ta00637b ↗
10. Zybert M, Ronduda H, Raróg-Pilecka W, et al. Application of rare earth elements as modifiers for Ni-rich cathode materials for Li-ion batteries: a mini review. Front Energy Res, 2023, 11: 124864110.3389/fenrg.2023.1248641 ↗
11. Xie H, Du K, Hu G, et al. The role of sodium in LiNi0.8Co0.15Al0.05O2 cathode material and its electrochemical behaviors. J Phys Chem C, 2016, 120: 3235–324110.1021/acs.jpcc.5b12407 ↗
12. He T, Chen L, Su Y, et al. The effects of alkali metal ions with different ionic radii substituting in Li sites on the electrochemical properties of Ni-rich cathode materials. J Power Sources, 2019, 441: 22719510.1016/j.jpowsour.2019.227195 ↗
13. Zheng B, Fan J, Chen B, et al. Rare-earth doping in nanostructured inorganic materials. Chem Rev, 2022, 122: 5519–560310.1021/acs.chemrev.1c00644 ↗
14. Topsakal M, Wentzcovitch RM. Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu). Comput Mater Sci, 2014, 95: 263–27010.1016/j.commatsci.2014.07.030 ↗
15. Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B, 1996, 54: 11169–1118610.1103/PhysRevB.54.11169 ↗
16. Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci, 1996, 6: 15–5010.1016/0927-0256(96)00008-0 ↗
17. Anisimov VI, Zaanen J, Andersen OK. Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B, 1991, 44: 943–95410.1103/PhysRevB.44.943 ↗
18. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865–386810.1103/PhysRevLett.77.3865 ↗
19. Blöchl PE. Projector augmented-wave method. Phys Rev B, 1994, 50: 17953–1797910.1103/PhysRevB.50.17953 ↗
20. Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1999, 59: 1758–177510.1103/PhysRevB.59.1758 ↗
21. Zybert M, Ronduda H, Dąbrowska K, et al. Suppressing Ni/Li disordering in LiNi0.6Mn0.2Co0.2O2 cathode material for Li-ion batteries by rare earth element doping. Energy Rep, 2022, 8: 3995–400510.1016/j.egyr.2022.03.029 ↗
22. Hughes ID, Däne M, Ernst A, et al. Onset of magnetic order in strongly-correlated systems from electronic structure calculations:: application to transition metal oxides., New J Phys, 2008, 10: 0630110.1088/1367-2630/10/6/063010 ↗
23. Xia J, Zhang N, Yang Y, et al. Lanthanide contraction builds better high-voltage LiCoO2 batteries. Adv Funct Mater, 2023, 33: 221286910.1002/adfm.202212869 ↗
24. Ohzuku T, Ueda A, Nagayama M, et al. Comparative study of LiCoO2, LiNi12Co12O2 and LiNiO2 for 4 volt secondary lithium cells. Electrochim Acta, 1993, 38: 1159–116710.1016/0013-4686(93)80046-3 ↗
25. Kalyani P, Kalaiselvi N. Various aspects of LiNiO2 chemistry: a review. Sci Tech Adv Mater, 2005, 6: 689–70310.1016/j.stam.2005.06.001 ↗
26. Zheng J, Ye Y, Liu T, et al. Ni/Li disordering in layered transition metal oxide: electrochemical impact, origin, and control. Acc Chem Res, 2019, 52: 2201–220910.1021/acs.accounts.9b00033 ↗
27. Zhang M, Wang C, Zhang J, et al. Preparation and electrochemical characterization of La and Al co-doped NCM811 cathode materials. ACS Omega, 2021, 6: 16465–1647110.1021/acsomega.1c01552 ↗
28. Zhang X, Hu G, Du K, et al. Enhanced electrochemical performance of Ni-rich layered LiNi0.9Co0.05Mn0.05O2 cathode material via synergistic modification of cerium doping and ceria coating. Ionics, 2023, 29: 549–56110.1007/s11581-022-04832-9 ↗
29. Wu F, Li Q, Chen L, et al. Use of Ce to reinforce the interface of Ni-rich LiNi0.8Co0.1Mn0.1O2 cathode materials for lithium-ion batteries under high operating voltage. ChemSusChem, 2019, 12: 935–94310.1002/cssc.201802304 ↗
30. Hao S, Zhang D, Li Y, et al. Multifunctionality of cerium decoration in enhancing the cycling stability and rate capability of a nickel-rich layered oxide cathode. Nanoscale, 2021, 13: 20213–2022410.1039/D1NR05912B ↗
31. Wang R, Li Z, Yang Z, et al. Synergistic effect of Ce4+ modification on the electrochemical performance of LiNi0.6Co0.2Mn0.2O2 cathode materials at high cut-off voltage. Ceramics Int, 2021, 47: 1268–127610.1016/j.ceramint.2020.08.247 ↗
32. Liu L, Su G, Xiao Q, et al. Structural, electrochemical and thermal properties of LiNi0.8−xCo0.2CexO2 as cathode materials for lithium ion batteries. Mater Chem Phys, 2006, 100: 236–24010.1016/j.matchemphys.2005.12.035 ↗