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Using the density functional theory of first principles, we investigate the binding mechanism of a single transition metal atom-titanium adsorbing hydrogen molecules. We find that a single titanium atom can absorb eight hydrogen molecules. The hydrogen molecules around Ti atom form two symmetrical pyramid-like structures with an average adsorption energy of -0.28 eV. By calculating the orbital energie and the distribution of differential charge density, we analyse the intrinsic physical mechanism of determining adsorption structure, adsorption energy and hydrogen storage capacity. The results show that a 4s electron of a titanium atom transfers to the 3d orbit, which can produce a strong polarization electric field, resulting in polarization of the hydrogen molecules. Therefore, the titanium atom adsorbs hydrogen molecules by electrostatic polarization. Our results will present a guidance for designing high-density hydrogen storage materials.
[1] Han S S, Kim H S, Han K S, Lee J Y 2005 Appl. Phys. Lett. 87 213113
[2] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D 2010 Chin. Phys. B 19 036103
[3] 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 55 2644]
[4] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D, Zhang H Q, Liu M, Yuan L, Xu J J 2009 Acta Phys. Sin. 58 1126 (in Chinese) [刘秀英, 王朝阳, 唐永建, 孙卫国, 吴卫东, 张厚琼, 刘淼, 袁磊, 徐嘉靖 2009 58 1126]
[5] 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 58 4853]
[6] Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys. B 18 0357
[7] Yildirim T, Ciraci S 2005 Phys. Rev. Lett. 94 175501
[8] Yildirim T, I niguez J, Ciraci S 2005 Phys. Rev. B 72 153403
[9] Durgun E, Ciraci S, Yildirim T 2008 Phys. Rev. B 77 085405
[10] Lee H, Choi W I, Nguyen M C, Cha M H, Moon E, Ihm J 2007 Phys. Rev. B 76 195110
[11] Guo J, Liu Z G, Liu S Q, Zhao X H, Huang K L 2011 Appl. Phys. Lett. 98 023107
[12] Lee J W, Kim H S, Lee J Y, Kang J K 2006 Appl. Phys. Lett. 88 143126
[13] Shin W H, Yang S H 2006 Appl. Phys. Lett. 88 053111
[14] Yoon M, Yang S Y, Hicke C, Wang E, Geohegan D, Zhang Z Y 2008 Phys. Rev. Lett. 100 206806
[15] Xiao H, Li S H, Cao J X 2009 Chem. Phys. Lett. 483 111
[16] Nguyen M C, Cha M H, Choi K, Lee Y, Ihm J 2009 Phys. Rev. B 79 233408
[17] Ataca C, Aktürk E, Ciraci S 2009 Phys. Rev. B 79 041406(R)
[18] Lü K, Zhou J, Zhou L, Wang Q, Sun Q, Jena P 2011 Appl. Phys. Lett. 99 163104
[19] An H, Liu C S, Zeng Z, Fan C, Ju X 2011 Appl. Phys. Lett. 98 173101
[20] Xu G X, Wang X Y 1991 Structure of Matter (2nd Ed.) (Beijing: Higher Education Press) p335 (in Chinese) [徐光宪, 王祥云 1991 物质结构(第二版) (北京:高等教育出版社) 第335页]
[21] Chatt J, Duncanson L A 1953 J. Chem. Soc. 62 2939
[22] Dewar M J S 1945 Nature 156 784
[23] Sun Q, Jena P, Wang Q, Marquez M 2006 J. Am. Chem. Soc. 128 9741
[24] Shevlin S A, Guo Z X 2006 Appl. Phys. Lett. 89 153104
[25] Shevlin S A, Guo Z X 2008 J. Phys. Chem. C 112 17456
[26] Kim H Y, Kim D H, Ryu J H, Lee H M 2009 J. Phys. Chem. C 113 15559
[27] Guo J H, Wu W D, Zhang H 2009 Struct. Chem. 20 1107
[28] Yoon M, Yang S Y, Hicke C, Wang E, Geohegan D, Zhang Z Y 2008 Phys. Rev. Lett. 100 206806
[29] Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[30] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[31] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[32] Niu J, Rao B K, Jena P 1992 Phys. Rev. Lett. 68 2277
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[1] Han S S, Kim H S, Han K S, Lee J Y 2005 Appl. Phys. Lett. 87 213113
[2] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D 2010 Chin. Phys. B 19 036103
[3] 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 55 2644]
[4] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D, Zhang H Q, Liu M, Yuan L, Xu J J 2009 Acta Phys. Sin. 58 1126 (in Chinese) [刘秀英, 王朝阳, 唐永建, 孙卫国, 吴卫东, 张厚琼, 刘淼, 袁磊, 徐嘉靖 2009 58 1126]
[5] 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 58 4853]
[6] Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys. B 18 0357
[7] Yildirim T, Ciraci S 2005 Phys. Rev. Lett. 94 175501
[8] Yildirim T, I niguez J, Ciraci S 2005 Phys. Rev. B 72 153403
[9] Durgun E, Ciraci S, Yildirim T 2008 Phys. Rev. B 77 085405
[10] Lee H, Choi W I, Nguyen M C, Cha M H, Moon E, Ihm J 2007 Phys. Rev. B 76 195110
[11] Guo J, Liu Z G, Liu S Q, Zhao X H, Huang K L 2011 Appl. Phys. Lett. 98 023107
[12] Lee J W, Kim H S, Lee J Y, Kang J K 2006 Appl. Phys. Lett. 88 143126
[13] Shin W H, Yang S H 2006 Appl. Phys. Lett. 88 053111
[14] Yoon M, Yang S Y, Hicke C, Wang E, Geohegan D, Zhang Z Y 2008 Phys. Rev. Lett. 100 206806
[15] Xiao H, Li S H, Cao J X 2009 Chem. Phys. Lett. 483 111
[16] Nguyen M C, Cha M H, Choi K, Lee Y, Ihm J 2009 Phys. Rev. B 79 233408
[17] Ataca C, Aktürk E, Ciraci S 2009 Phys. Rev. B 79 041406(R)
[18] Lü K, Zhou J, Zhou L, Wang Q, Sun Q, Jena P 2011 Appl. Phys. Lett. 99 163104
[19] An H, Liu C S, Zeng Z, Fan C, Ju X 2011 Appl. Phys. Lett. 98 173101
[20] Xu G X, Wang X Y 1991 Structure of Matter (2nd Ed.) (Beijing: Higher Education Press) p335 (in Chinese) [徐光宪, 王祥云 1991 物质结构(第二版) (北京:高等教育出版社) 第335页]
[21] Chatt J, Duncanson L A 1953 J. Chem. Soc. 62 2939
[22] Dewar M J S 1945 Nature 156 784
[23] Sun Q, Jena P, Wang Q, Marquez M 2006 J. Am. Chem. Soc. 128 9741
[24] Shevlin S A, Guo Z X 2006 Appl. Phys. Lett. 89 153104
[25] Shevlin S A, Guo Z X 2008 J. Phys. Chem. C 112 17456
[26] Kim H Y, Kim D H, Ryu J H, Lee H M 2009 J. Phys. Chem. C 113 15559
[27] Guo J H, Wu W D, Zhang H 2009 Struct. Chem. 20 1107
[28] Yoon M, Yang S Y, Hicke C, Wang E, Geohegan D, Zhang Z Y 2008 Phys. Rev. Lett. 100 206806
[29] Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[30] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[31] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[32] Niu J, Rao B K, Jena P 1992 Phys. Rev. Lett. 68 2277
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