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In this paper, using the plane waves ultrasoft pseudopotential method which is base on the first principles of DFT, we study the effects of C, Si, Ge, Sn and Pb alloying on the electronic structure and dehydrogenation properties of VH2. The calculated results show that the electron density of Ef fermi level is higher than that of pure VH2 alloy, exhibiting that the structural stability becomes weakened thus the hydrogen desorption property of VH2 can be improved. Moreover, the computed results of electron density of V-H bond also demonstrate that the interaction between V and H atoms decreases, also showing that the hydrogen desorption property of VH2 is improved. At the same time, it is found from the calculated results that the Mulliken population of V-s orbital increases whereas that of V-d orbital decreases, which is related to the enhanced dehydrogenation property alloyed by La, Ce and Pr.
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Keywords:
- rare earth doping /
- electronic structure /
- dehydrogenation properties /
- first-principle calculation
[1] Young K, Fetcenko M A, Li F 2009 J. Alloys Comp. 468 482
[2] Singh B K, Cho S W, Yoon H S 2008 Mate. Chem. Phys. 112 686
[3] Pan H G, Li R, Liu Y F 2008 J.Alloys Comp. 463 189
[4] Zhu Y F, Liu Y F, Hua F 2008 J. Alloys Comp. 463 528
[5] 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 58 7044]
[6] Elanski D, Lim J W, Mimura K 2006 J. Alloys Comp. 421 203
[7] Li S C, Zhao M S, Wang L M 2008 Mate. Sci. Eng. B 150 168
[8] Basak S, Shashikala K, Sengupta P 2007 Int. J. Hydrogen Energy 32 4973
[9] Sung W C, Jeong H Y, Gun S 2008 Int. J. Hydrogen Energy 33 1700
[10] Jeong H Y, Gun S, Sung W C 2007 Int. J. Hydrogen Energy 32 2977
[11] Liu Y, Zhao M S, Li S C, Wang Y Z, Ma L, Song J 2008 J. Chinese Rare Earth Soc. 26 188 (in Chinese) [刘妍, 赵敏寿, 李书存, 王艳芝, 马琳, 宋杰 2008 中国稀土学报 26 188]
[12] Li J, Zhao M S, Hou C P, Huang L, Zhu X J, Cao G Y 2007 Rare Metals 31 772 (in Chinese) [李佳, 赵敏寿, 侯春平, 黄亮, 朱新坚, 曹广益 2007 稀有金属 31 772]
[13] Luo Y C, Zhang T J, Wang D, Kang L 2010 Acta Phys.-Chim. Sin 26 2397 (in Chinese) [罗永春, 张铁军, 王铎, 康龙 2010 物理化学学报 26 2397]
[14] Li R, Luo X L, Liang G M, Fu W S 2011 Science China B 41 1506 (in Chinese) [李荣, 罗小玲, 梁国明, 付文升 2011 中国科学B辑 41 1506]
[15] Li R, Luo X L, Liang G M, Fu W S 2011 Acta Phys. Sin. 60 117105 (in Chinese) [李荣, 罗小玲, 梁国明, 付文升 2011 60 117105]
[16] Li R, Zhou S Q, Chen C G, Liu S P 2005 Acta Phys.-Chim. Sin. 21 716
[17] Matumura T, Yukawa H, Morinaga M 1999 J. Alloys Comp. 284 82
[18] Segall M D, Lindan P L, Probert M J 2002 J. Phys-Condens Mat. 14 2717
[19] Marlo M, Milman V 2000 Phys. Rev. B 62 2899
[20] 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 58 8077]
[21] 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 56 6592]
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[1] Young K, Fetcenko M A, Li F 2009 J. Alloys Comp. 468 482
[2] Singh B K, Cho S W, Yoon H S 2008 Mate. Chem. Phys. 112 686
[3] Pan H G, Li R, Liu Y F 2008 J.Alloys Comp. 463 189
[4] Zhu Y F, Liu Y F, Hua F 2008 J. Alloys Comp. 463 528
[5] 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 58 7044]
[6] Elanski D, Lim J W, Mimura K 2006 J. Alloys Comp. 421 203
[7] Li S C, Zhao M S, Wang L M 2008 Mate. Sci. Eng. B 150 168
[8] Basak S, Shashikala K, Sengupta P 2007 Int. J. Hydrogen Energy 32 4973
[9] Sung W C, Jeong H Y, Gun S 2008 Int. J. Hydrogen Energy 33 1700
[10] Jeong H Y, Gun S, Sung W C 2007 Int. J. Hydrogen Energy 32 2977
[11] Liu Y, Zhao M S, Li S C, Wang Y Z, Ma L, Song J 2008 J. Chinese Rare Earth Soc. 26 188 (in Chinese) [刘妍, 赵敏寿, 李书存, 王艳芝, 马琳, 宋杰 2008 中国稀土学报 26 188]
[12] Li J, Zhao M S, Hou C P, Huang L, Zhu X J, Cao G Y 2007 Rare Metals 31 772 (in Chinese) [李佳, 赵敏寿, 侯春平, 黄亮, 朱新坚, 曹广益 2007 稀有金属 31 772]
[13] Luo Y C, Zhang T J, Wang D, Kang L 2010 Acta Phys.-Chim. Sin 26 2397 (in Chinese) [罗永春, 张铁军, 王铎, 康龙 2010 物理化学学报 26 2397]
[14] Li R, Luo X L, Liang G M, Fu W S 2011 Science China B 41 1506 (in Chinese) [李荣, 罗小玲, 梁国明, 付文升 2011 中国科学B辑 41 1506]
[15] Li R, Luo X L, Liang G M, Fu W S 2011 Acta Phys. Sin. 60 117105 (in Chinese) [李荣, 罗小玲, 梁国明, 付文升 2011 60 117105]
[16] Li R, Zhou S Q, Chen C G, Liu S P 2005 Acta Phys.-Chim. Sin. 21 716
[17] Matumura T, Yukawa H, Morinaga M 1999 J. Alloys Comp. 284 82
[18] Segall M D, Lindan P L, Probert M J 2002 J. Phys-Condens Mat. 14 2717
[19] Marlo M, Milman V 2000 Phys. Rev. B 62 2899
[20] 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 58 8077]
[21] 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 56 6592]
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