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采用密度泛函理论(DFT)的第一性原理的平面波超软赝势方法,研究了Fe掺杂对VH2的电子结构和解氢性能的影响.通过计算Fe掺杂VH2前后体系的合金形成热、V-H之间的重叠布居数、电子态密度、电子密度,发现Fe掺杂VH2后,随着Fe含量增加,合金体系的晶胞参数和晶胞体积逐渐减少;体系的负合金形成热逐渐减少,且掺杂后体系的负合金形成热都比VH2的负合金形成热小,体系的稳定性降低;电子态密度计算也显示Fe掺杂后费米能级处的电子浓度增加,体系稳定性降低;重叠布居数和电子密度计算表明掺杂后V-H之间的重叠布居数由0.1减小为0.08或0.09,V-H之间的电子密度减少,说明V和H原子之间的相互作用减弱,提高了VH2的解氢性能.计算结果解释了实验现象.In this paper, the influence of doping Fe on the electronic structure and the dehydrogenation property of VH2 is investigated by using the plane wave ultrasofi pseudopotential method which is base on the first principles of density functional theory (DFT). The calculated results are as follows: (1)the unit cell volume, the cell parameter, and the alloy formation heat of VH2 gradually decrease with the increase of Fe; (2) the fermi level electron density increases by dopping Fe; (3)the population the and electron density of V-H bond both decrease with doped Fe. These results indicate that the stability is declined and the interaction between V and H atom is weakened by adding Fe into the VH2 system. So it comes to the conclusion that the hydrogen desorption property of VH2 can be improved by adding Fe.
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Keywords:
- Fe-doped /
- electronic structure /
- dehydrogenation properties /
- first-principle calculation
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[57] -
[1] Itoh H, Arashima H, Kubo K 2005 J. Alloys Comp. 404 417
[2] [3] Young K, Fetcenko M A, Li F 2009 J. Alloys Comp.468 482
[4] Singh B K, Cho S W, Yoon H S 2008 Mate. Chem. Phys. 112 686
[5] [6] Pan H G, Li R, Liu Y F 2008 J. Alloys. Comp.463 189
[7] [8] Zhu Y F, Liu Y F, Hua F 2008 J. Alloys. Comp.463 528
[9] [10] [11] Zhou J J, Chen Y G, Wu C L, Pang L J, Zhen X, Gao T 2009 Acta Phys. Sin. 58 7044(in chinese)[周晶晶、陈云贵、吴朝玲、庞立娟、郑 欣、高 涛 2009 物理学报 58 7044]
[12] Elanski D, Lim J W, Mimura K 2006 J. Alloys Comp. 421 203
[13] [14] [15] Li S C, Zhao M S, Wang L M 2008 Mate. Sci. Eng. B 150 168
[16] Basak S, Shashikala K, Sengupta P 2007 Int. J. Hydr. Ener. 32 4973
[17] [18] Sung W C, Jeong H Y, Gun S 2008 Int. J. Hydr. Ener. 33 1700
[19] [20] Jeong H Y, Gun S, Sung W C 2007 Int. J. Hydr. Ener. 32 2977
[21] [22] Zheng F P, Chen L X, Wang Y R 2006 J. Func. Mate. 37 1438(in chinese)[郑坊平、陈立新、王亚茹 2006 功能材料 37 1438]
[23] [24] [25] Yu X B, Feng S L, Wu Z 2005 J. Alloys Comp. 393 129
[26] [27] Cho S W, Enoki H, Akiba K 2000 J. Alloys Comp. 307 304
[28] [29] Yan Y G,Chen Y G, Liang H 2007 J. Alloys Comp. 427 110
[30] [31] Yan Y G, Chen Y G, Zhou X X 2006 J. Alloys Comp. 11 122
[32] [33] Yan Y G, Chen Y G, Wu C L 2007 J. Power Sources 164 799
[34] [35] Zhou X X., Chen Y G, Yan Y G 2008 Rare Metal Mat. Eng. 37 374(in Chinese)[周潇潇、陈云贵、严义刚 2008 稀有金属材料与工程 38 1061]
[36] Li R, Zhou S Q, Liang G M, Liu S P 2007 Chin. J. Inorg. Chem. 23 584(in Chinese)[李 荣、周上祺、梁国明、刘守平 2007 无机化学学报 23 584]
[37] [38] Li R, Zhou S Q, Liang G M, Liu S P 2007 Rare Metal Mat. Eng. 36 1592
[39] [40] [41] Li R, Zhou S Q, Chen C G, Liu S P 2005 Acta Phys. Chim. Sin. 21 716
[42] Matumura T, Yukawa H, Morinaga M 1999 J. Alloys Comp. 284 82
[43] [44] Segall M D, Lindan P L, Probert M J 2002 J. Phys Condens. Mat. 14 2717
[45] [46] Nakamura H, Nguyen M D, Pettifor D G 1998 J. Alloys Comp. 281 81
[47] [48] Zhou D W, Liu J S, Peng P 2008 Sci. Chin. E 38 1061(in Chinese)[周惦武、刘金水、彭 平 2008 中国科学E辑 38 1061]
[49] [50] Reilly J J, Wiswall R H 1970 Inorg. Chem. 9 1678
[51] [52] Zhao M, Song X P, Pei P, Zhang P L 2009 Rare Metal Mat. En. 38 651(in Chinese)[赵 铭、宋西平、裴 沛、张沛龙 2009稀有金属材料与工程 38 651]
[53] [54] Zhang H, Qi K Z, Zahng G Y 2009 Acta Phys. Sin. 58 8077(in Chinese)[张 辉、戚克振、张国英 2009 物理学报 58 8077]
[55] [56] Zhao Z Y, Liu Q J, Zhang J 2007 Acta Phys. Sin.56 6592(in Chinese)[赵宗彦、柳清菊、张 瑾 2007 物理学报 56 6592]
[57]
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