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The cell parameters, electron localization function and density of states of pure and Zr-doped NaAlH4 and Na3AlH6 are investigated using plane-wave pseudo-potential method based on density functional theory. The results show that NaAlH4 and Na3AlH6 are insulators characterized by a band gap of 46 and 31 eV, respectively. The Al and H atoms form covalent bonds and the Na and H atoms form ionic bonds in NaAlH4 and Na3AlH6 When Zr replaces Na, the interaction between Zr and H is stronger than the primary Na—H bond, and the interaction between Al and H becomes weaker; when Zr replaces Al, the bond between Zr and H is weaker than the primary Al—H bond. Our calculations indicate that Zr-doped NaAlH4 and Na3AlH6 are more stable than that of the pure alanates, and the energy to remove H atom is significantly decreased.
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Keywords:
- hydrogen storage /
- NaAlH4 /
- Na3AlH6 /
- Zr-doped
[1] ［1］Dai W, Luo J S, Tang Y J, Wang C Y, Chen S J, Sun W G 2009 Acta Phys. Sin. 58 1890 (in Chinese) ［戴伟、罗江山、唐永建、王朝阳、陈善俊、孙卫国 2009 物理学报 58 1890］
[2] ［2］Yi S P, Zhang H Y，Ouyang Y，Wang Y H, Pang J S 2006 Acta Phys. Sin. 55 2644 (in Chinese) ［易双萍、张海燕、欧阳玉、王银海、庞晋山 2006 物理学报 55 2644］
[3] ［3］Chen Y H, Kang L, Zhang C R, Luo Y C, Ma J 2008 Acta Phys. Sin. 57 4866 (in Chinese) ［陈玉红、康龙、张材荣、罗永春、马军 2008 物理学报 57 4866］
[4] ［4］Zhou J J, Chen Y G, Wu C L, Zheng X, Fang Y C, Gao T 2009 Acta Phys. Sin. 58 4853 (in Chinese) ［周晶晶、陈云贵、吴朝玲、郑欣、房玉超、高涛 2009 物理学报 58 4853］
[5] ［5］Orimo S I, Nakamori Y, Eliseo J R, Zuttel A, Jense C M 2007 Chem. Rev. 107 4111
[6] ［6］Schuth F, Bogdanovic B, Felderhoff M 2004 Chem. Commun. 20 2249
[7] ［7］Ashby E C, Kobetz P 1966 Inorg. Chem. 5 1615
[8] ［8］Dilts D A, Ashby E C 1972 Inorg. Chem. 11 1230
[9] ［9］Bogdanovic B, Schwickardi M 1997 J. Alloys Compd. 253 1
[10] ］ Zhuang P H, Liu X P, Li Z N, Wang S M, Jiang L J, Li H L 2008 Chin. J. Nonferr. Met. 18 671 (in Chinese) ［庄鹏辉、刘晓鹏、李志念、王树茂、蒋利军、李华玲 2008 中国有色金属学报 18 671］
[11] ］Zidan R A, Takara S, Hee A G, Jensen C M 1999 J. Alloys Compd. 285 119
[12] ］Wang T, Wang J , Ebner A D, Ritter J A 2008 J. Alloys Compd. 450 293
[13] ］Naik M, Rather S, Zacharia R, So C S, Hwang S , Kim A R, Nahm K S 2009 J. Alloys Compd. 471 16
[14] ］Marashdeh A, Olsen R A, Lovvik O M, Kroes G J 2006 Chem. Phys. Lett. 426 180
[15] ］Araújo C M, Ahuja R, Guillén J M 2005 Appl. Phys. Lett. 86 251913
[16] ］Li S, Jena P, Ahuja R 2006 Phys. Rev. B 73 214107
[17] ］Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[18] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] ］Bloechl P E 1994 Phys. Rev. B 50 17953
[20] ］ Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[21] ］Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[22] ］ Lauher J W, Dougherty D, Herley P J 1979 Acta Crystallogr. B 35 1454
[23] ］ íiguez J, Yildirim T, Udovic T J, Sulic M, Jensen C M 2004 Phys. Rev. B 70 060101
[24] ］Brinks H W, Hauback B C 2006 J. Alloys Compd. 354 143
[25] ］Kittel C 1995 Introduction to Solid State Physics (New York: Wiley) p7
[26] ］ Silvera F I 1980 Rev. Mod. Phys. 52 393
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[1] ［1］Dai W, Luo J S, Tang Y J, Wang C Y, Chen S J, Sun W G 2009 Acta Phys. Sin. 58 1890 (in Chinese) ［戴伟、罗江山、唐永建、王朝阳、陈善俊、孙卫国 2009 物理学报 58 1890］
[2] ［2］Yi S P, Zhang H Y，Ouyang Y，Wang Y H, Pang J S 2006 Acta Phys. Sin. 55 2644 (in Chinese) ［易双萍、张海燕、欧阳玉、王银海、庞晋山 2006 物理学报 55 2644］
[3] ［3］Chen Y H, Kang L, Zhang C R, Luo Y C, Ma J 2008 Acta Phys. Sin. 57 4866 (in Chinese) ［陈玉红、康龙、张材荣、罗永春、马军 2008 物理学报 57 4866］
[4] ［4］Zhou J J, Chen Y G, Wu C L, Zheng X, Fang Y C, Gao T 2009 Acta Phys. Sin. 58 4853 (in Chinese) ［周晶晶、陈云贵、吴朝玲、郑欣、房玉超、高涛 2009 物理学报 58 4853］
[5] ［5］Orimo S I, Nakamori Y, Eliseo J R, Zuttel A, Jense C M 2007 Chem. Rev. 107 4111
[6] ［6］Schuth F, Bogdanovic B, Felderhoff M 2004 Chem. Commun. 20 2249
[7] ［7］Ashby E C, Kobetz P 1966 Inorg. Chem. 5 1615
[8] ［8］Dilts D A, Ashby E C 1972 Inorg. Chem. 11 1230
[9] ［9］Bogdanovic B, Schwickardi M 1997 J. Alloys Compd. 253 1
[10] ］ Zhuang P H, Liu X P, Li Z N, Wang S M, Jiang L J, Li H L 2008 Chin. J. Nonferr. Met. 18 671 (in Chinese) ［庄鹏辉、刘晓鹏、李志念、王树茂、蒋利军、李华玲 2008 中国有色金属学报 18 671］
[11] ］Zidan R A, Takara S, Hee A G, Jensen C M 1999 J. Alloys Compd. 285 119
[12] ］Wang T, Wang J , Ebner A D, Ritter J A 2008 J. Alloys Compd. 450 293
[13] ］Naik M, Rather S, Zacharia R, So C S, Hwang S , Kim A R, Nahm K S 2009 J. Alloys Compd. 471 16
[14] ］Marashdeh A, Olsen R A, Lovvik O M, Kroes G J 2006 Chem. Phys. Lett. 426 180
[15] ］Araújo C M, Ahuja R, Guillén J M 2005 Appl. Phys. Lett. 86 251913
[16] ］Li S, Jena P, Ahuja R 2006 Phys. Rev. B 73 214107
[17] ］Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[18] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] ］Bloechl P E 1994 Phys. Rev. B 50 17953
[20] ］ Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[21] ］Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[22] ］ Lauher J W, Dougherty D, Herley P J 1979 Acta Crystallogr. B 35 1454
[23] ］ íiguez J, Yildirim T, Udovic T J, Sulic M, Jensen C M 2004 Phys. Rev. B 70 060101
[24] ］Brinks H W, Hauback B C 2006 J. Alloys Compd. 354 143
[25] ］Kittel C 1995 Introduction to Solid State Physics (New York: Wiley) p7
[26] ］ Silvera F I 1980 Rev. Mod. Phys. 52 393
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