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1. F. H. Ning, B. Xu*, J. Shi, H. B. Su, M. S. Wu, C. Y. Ouyang*, Ab initio investigation of Jahn-Teller distortion tuned Li-ion migration in λ-MnO2, J. Mater. Chem. A, 5, 9618 (2017). (SCI一区论文)
2. Q. Y. Zhang, S. H. Zhang, F. H. Ning, X. Lu, Y. Liu, L. X. Nie, C. Y. Ouyang*, L. Z. Zhang*, Calcium doping of lithium titanium oxide nanospheres: A combined first-principles and experimental study, Energy Technology, 5, 539-543 (2017). (SCI二区论文)
3. M. Tian, Y. R. Gao, C. Y. Ouyang, Z. X. Wang*, L. Q. Chen, Design and properties prediction of AMCO3F by first-principles calculations, ACS Appl. Mater. Inter., 9, 13255-13261 (2017). (SCI一区论文)
4. H. R. Yao, P. F. Wang, Y. Gong, J. N. Zhang, X. Q. Yu, L. Gu, C. Y. Ouyang, Y. X. Yin, E. Y. Hu, X. Q. Yang, E. Stavitski, Y. G. Guo*, L. J. Wan, Designing Air-Stable O3-Type Cathode Materials by Combined Structure Modulation for Na-Ion Batteries, J. Am. Chem. Soc., 139, 8840 (2017). (SCI一区论文)
5. M. S. Wu, B. Xu, C. Y. Ouyang*, Further discussions on geometry and fast diffusion of AlCl4 cluster intercalated in graphite, Electrochimica Acta, 223, 137 (2017). (SCI一区论文)
6. H. L. Xu, R. Liu, B. Xu, X. W. Li, C. Y. Ouyang*, S. L. Zhong*, Preparation and temperature-dependent photoluminescence properties of ScF3:Eu3+ submicroparticles, New J. Chem., 41, 7915 (2017).
7. H. L. Xu, B. Xu, R. Liu, X. W. Li, S. Q. Zhang, C. Y. Ouyang*, S. L. Zhong*, Facile microwave synthesis of ScPO4·2H2O flowerlike superstructures: morphology control, electronic structure and multicolor tunable luminescent properties, CrystEngComm, 19, 5787-5796 (2017). (SCI二区论文)
8. M. S. Wu, B. Xu, L. Q. Chen, C. Y. Ouyang*, Geometry and fast diffusion of AlCl4 cluster intercalated in graphite, Electrochimica Acta, 195, 158 (2016). (SCI一区论文)
9. M. S. Wu, B. Xu, C. Y. Ouyang*, The strain-induced manipulation of spin-flip in Co3O4: A first principles study, J. Mater. Sci., 51, 4691 (2016). (SCI二区论文)
10. F. H. Ning, B. Xu*, J. Shi, M. S. Wu, Y. Q. Hu, C. Y. Ouyang, Structural, electronic and Li migration properties of RE-doped (RE = Ce, La) LiCoO2 for Li-ion batteries: A first-principles investigations, J. Phys. Chem. C, 120, 18428 (2016). (SCI二区论文)
11. M. S. Wu, B. Xu, C. Y. Ouyang*, The strain-induced manipulation of spin-flip in Co3O4: A first principles study, J. Mater. Sci., 51, 4691 (2016). (SCI二区论文)
12. Z. Q. Wang, M. S. Wu, B. Xu, C. Y. Ouyang*, Improving the electrical conductivity and structural stability of the Li2MnO3 via P doping, J. Alloys Compound., 658, 818 (2016). (SCI二区论文)
13. Q. Y. Zhang, Y. Liu, H. S. Lu, D. P. Tang, C. Y. Ouyang*, L. Z. Zhang*, Sol-gel synthesis of Ce3+-doped Li4Ti5O12 as anode materials for high-performance lithium-ion batteries, Electrochimica Acta, 189, 147 (2016). (SCI一区论文)
14. M. S. Wu, B. Xu, C. Y. Ouyang*, Physics of electron and lithium ion transport in electrode materials for Li ion batteries (Invited Topic Review Article), Chin. Phys. B, 25, 018206 (2016).
15. S. Q. Shi*, J. Gao, Y. Liu*, Y. Zhao, Q. Wu, W. W. Ju, C. Y. Ouyang*, R. J. Xiao*, Multi-scale computation methods: Their applications in lithium-ion battery research and development, (Invited Topic Review Article), Chin. Phys. B, 25, 018212 (2016).
16. G. Liu, S. B. Liu*, B. Xu, C. Y. Ouyang, L. X. Li, H. Y. Song, Multiple Dirac points and hydrogenation-induced magnetism of germanene layer on Al (111) surface, J. Phys. Chem. Lett., 6, 4936 (2015). (SCI一区论文)
17. J. P. Hu, B. Xu, S. Y. Yang, S. Guan, C. Y. Ouyang, and Y. G. Yao*, 2-D electrides as promising anode materials for Na-ion batteries from first-principles study, ACS Appl. Mater. Inter., 7, 24016 (2015). (SCI一区论文)
18. Y. Li, M. S. Wu, C. Y. Ouyang*, The structural and electronic properties of spinel MnCo2O4 bulk and low-index surfaces: From first principles studies, Appl. Surf. Sci., 349, 510 (2015). (SCI二区论文)
19. X. Gong, S. S. Liu, C. Y. Ouyang, P. Strasser, R. Z. Yang*, Nitrogen and phosphorus doped biocarbon with enhanced electrocatalytic activity for oxygen reduction, ACS Catalysis, 5, 920 (2015). (SCI一区论文)
20. Q. Y. Zhang, H. S. Lu, H. X. Zhong, X. D. Yan, C. Y. Ouyang*, L. Z. Zhang*, W6+ & Br_ codoped Li4Ti5O12 anode with super rate performance for Li-ion batteries, J. Mater. Chem. A, 3, 13706 (2015). (SCI一区论文)
21. F. H. Ning, S. Li, B. Xu, C. Y. Ouyang*, Strain tuned Li diffusion in LiCoO2 material for Li ion batteries: A first principles study, Solid State Ionics, 263, 46 (2014). (SCI二区论文)
22. Z. Q. Wang, Y. C. Chen, C. Y. Ouyang*, Polaron states and migration in F-doped Li2MnO3, Phys. Lett. A, 378, 2449 (2014).
23. J. P. Hu, B. Xu, C. Y. Ouyang, S. Y. A. Yang, Y. G. Yao, Investigations on V2C and V2CX2 (X=F, OH) mono-layer as a promising anode material for Li ion batteries from first-principles calculations, J. Phys. Chem. C, 118, 24274 (2014). (SCI二区论文)
24. G. Liu, X. L. Lei, M. S. Wu, B. Xu, C. Y. Ouyang*, Is silicene stable in O2: First principles study of O2 dissociation and O2 dissociation-induced oxygen atoms adsorption on free-standing silicene, EPL, 106, 47001 (2014). (SCI二区论文)
25. C. Y. Ouyang, L. Q. Chen, Physics towards next generation Li secondary batteries materials: A short review from computational materials design perspective, SCIENCE CHINA, Physics, Mechanics & Astronomy, 56(12), 2278 (2013).
26. H. J. Yan, B. Xu, S. Q. Shi, C. Y. Ouyang*, First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Li-air Battery, J. Appl. Phys., 112, 104316 (2012).
27. Y. S. Lee, C. Y. Ouyang, J. Y. Suh, E. Fleury, Y. H. Cho, J. H. Shim, Role of alloying elements in vanadium alloy membranes for hydrogen separation, J. Membrane Science, 423, 332 (2012). (SCI一区论文)
28. B. K. Guo, X. P. Fang, B. Li, Y. F. Shi, C. Y. Ouyang*, Y. S. Hu, Z. X. Wang, G. D. Stucky, and L. Q. Chen, Synthesis and lithium storage mechanism of ultrafine MoO2 nanorods, Chem. Mater., 24, 457 (2012). (SCI一区论文)
29. C. A. Zeng, J. P. Hu, C. Y. Ouyang*, Hydrogen solution in tetrahedral or octahedral interstitial sites in Al, J. Alloys and Compounds, 509, 9214 (2011). (SCI二区论文)
30. Y. C. Chen, C. Y. Ouyang*, L. J. Song, Z. L. Sun, Electrical and lithium ion dynamics in three main components of solid electrolyte interphase from density functional theory study, J. Phys. Chem. C, 115, 7044 (2011). (SCI二区论文)
31. Y. C. Chen, C. Y. Ouyang*, L. J. Song, Z. L. Sun, Lithium ion diffusion in Li4+xTi5O12: From ab initio studies. Electrochimica Acta 56, 6084 (2011). (SCI一区论文)
32. C. Y. Ouyang, Y. S. Lee, Hydrogen induced interactions in vanadium from first principles calculations, Phys. Rev. B 83, 045111 (2011). (SCI二区论文)
33. C. Y. Ouyang*, Z. Sljivancanin, A. Baldereschi, Transition from Mn4+ to Mn3+ induced by surface reconstruction at the λ-MnO2 (001), J. Chem. Phys., 133, 204701 (2010). (SCI二区论文)
34. Y. L. Du, C. Y. Ouyang*, S. Q. Shi, M. S. Lei, Ab initio studies on atomic and electronic structures of black phosphorus, J. Appl. Phys, 107, 093718 (2010).
35. C. Y. Ouyang*, X. M. Zeng, Z. Sljivancanin, A. Baldereschi, Oxidation states of Mn atoms at clean and Al2O3-covered LiMn2O4 (001) surfaces. J. Phys. Chem. C, 114, 4756 (2010). (SCI二区论文)
36. C. Y. Ouyang*, Z. Sljivancanin, A. Baldereschi, First principles study on γ-Al2O3 (100) surfaces. Phys. Rev. B. 79, 235410 (2009). (SCI二区论文)
37. Z. Y. Zhong, C. Y. Ouyang*, S. Q. Shi, and M. S. Lei, Ab initio studies of Li4+xTi5O12 (0 ≤ x ≤ 6) as anode material for lithium ion batteries, ChemPhysChem, 9, 2104 (2008). (SCI二区论文)
38. C. Y. Ouyang*, S. Q. Shi, Q. Fang, and M. S. Lei, Li1+xFePO4 (0 ≤ x ≤ 3) as anode material for lithium ion batteries: From ab initio studies, J. Power Source, 175, 891 (2008). (SCI一区论文)
39. C. Y. Ouyang*, Z. Y. Zhong, M. S. Lei, Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel, Electrochem. Commun., 9, 1107 (2007). (SCI一区论文)
40. S. Q. Shi, C. Y. Ouyang, Z. H. Xiong, L. J. Liu, Z. X. Wang, H. Li, D. S. Wang, L. Q. Chen and X. J. Huang, First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4,Phys. Rev. B 71, 144404 (2005). (SCI二区论文)
41. L. Y. Hu, Z. H. Xiong, C. Y. Ouyang, S. Q. Shi, Y. H. Ji, M. S. Lei, Z. X. Wang, and L. Q. Chen, Ab initio studies on the stability and electronic structure of LiCoO2 (003) surfaces, Phys. Rev. B 71, 125433 (2005). (SCI二区论文)
42. C. Y. Ouyang, S. Q. Shi, Z. X. Wang, H. Li, X. J. Huang and L. Q. Chen, First principles study of Li ion diffusion in LiFePO4, Phys. Rev. B 69, 104303 (2004). (SCI二区论文)