Effect of Fe Substituted Co-Free AB₃-Type Hydrogen Storage Alloys Used for Ni-MH Batteries: A First-Principles Investigation

Abstract:

In this paper, First-principles calculation were used to investigate the effect of Fe substituted Co-free AB₃-type hydrogen storage alloys. (La₃Mg₆Ni₂₇)_1/3 alloy (Hex structure) and (La₃Mg₆Ni₂₆Fe₁)_1/3 alloy's crystal structures were build by Material studio software, Bond structure and DOS results were calculated. To compare with the calculated results, (La₃Mg₆Ni₂₇)_1/3 alloy and (La₃Mg₆Ni₂₆Fe₁)_1/3 alloy were synthesized by vacuum melting method. The effect of Fe on such alloys are discussed according to calculate results and experiment results, as a first-principle investigation.

• Periodical: Advanced Materials Research (Volume 974)
• Pages: 60-65
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.974.60
• Online since: June 2014
• Authors: Min Yu Zhang*, Feng Wu, Dao Bin Mu, Guo Qing Cao
• Keywords: Co-Free AB₃-Type Hydrogen Storage Alloy, First-Principles Calculation, Substitution

References

[1] X.B. Zhang, D.Z. Sun, W.Y. Yin, Y.J. Chai, M.S. Zhao, Effect of La/Ce ratio on the structure and electrochemical characteristics of La0. 7−xCexMg0. 3Ni2. 8Co0. 5 (x = 0. 1–0. 5) hydrogen storage alloys, J. Electrochimica Acta 2005; 50: 1957–(1964).

DOI: 10.1016/j.electacta.2004.09.016

[2] K. Kadir, T. Sakai, I. Uehara, Synthesis and structure determination of a new series of hydrogen storage alloys; RMg2Ni9 (R=La, Ce, Pr, Nd, Sm and Gd) built from MgNi2 Laves-type alternating with AB5 layers, J. Alloys and Compd. (1997).

DOI: 10.1016/s0925-8388(96)03132-5

[3] Yang-Huan ZHANG, Bao-Wei Li, Hui-Ping Ren, Zhong-Wang Wu, Xiao-Ping Dong and Xin-Lin Wang, Influences of the substitution of Fe for Ni on structures and electrochemical performances of the as-cast and quenched La0. 7Mg0. 3Co0. 45Ni2. 55−xFex (x = 0–0. 4) electrode alloys, J. Alloys Compd 2008; 460(1-2): 414-420.

DOI: 10.1016/j.jallcom.2007.05.056

[4] B. Liao, Y. Q. Lei , L. X. Chen, G. L. Lu, H. G. Pan, Q. D. Wang, A study on the structure and electrochemical properties of La2Mg(Ni0. 95M0. 05)9 (M = Co, Mn, Fe, Al, Cu, Sn) hydrogen storage electrode alloys, J. Alloys and Compd 2004; 376(1-2): 186-195.

DOI: 10.1016/j.jallcom.2003.12.011

[5] Xuedong Wei, Peng Zhang, Hui Dong, Yongning Liu, Jiewu Zhu, Guang Yu, Electrochemical performances of a Co-free La(NiMnAlFe)5 hydrogen storage alloy modified by surface coating with Cu, J. Alloys Compd 2008; 458(1-2): 583-587.

DOI: 10.1016/j.jallcom.2007.04.211

[6] Xuedong Wei, Sheshe Liu, Hui Dong, Peng Zhang, Yongning Liu, Jiewu Zhu, Guang Yu, Microstructures and electrochemical properties of Co-free AB5-type hydrogen storage alloys through substitution of Ni by Fe, J. Electrochimica Acta, 2007; 52(7): 2423-2428.

DOI: 10.1016/j.electacta.2006.08.067

[7] Wu Feng, Zhang Minyu, Mu Daobin, effect of B and Fe substitution on structure of AB3-type Co-free hydrogen storage alloy, J. Trans. Nonferrous Met. Soc. China, 2010; 20(10): 1885-1891.

DOI: 10.1016/s1003-6326(09)60390-3

[8] Segall M D, Lindan J D, Prober M J, et al. Fisrt-principles simulation: ideas, illustrations and the CASTEP code[J]. Journal of Physics: condensed matter, 2002, 14: 2717-2744.

DOI: 10.1088/0953-8984/14/11/301