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Based on the most stable structures of the magic MgO clusters, the adsorption of H2 onto the rocksalt and hexagonal tube (MgO)9,12 is studied using first principal method. The results show that physical adsorption can be formed on Mg+q or O-q ions at different sites of the clusters. On the top of the Mg+q ions, H2 is adsorbed in the side-on manner and donates electrons to the ions. On the top of the O-q ions, H2 is adsorbed in the end-on manner and the molecule is polarized. The strength of the adsorption depends mainly on the location of the Mg/O ions, and the smaller the coordination number of the ions, the stronger the adsorption of H2 is. For the Mg/O ions with the same coordination number, the adsorption formed onto the Mg+q is stronger. According to the Mg or O ions and their locations, the adsorption energy ranges from 0.03 eV to 0.08 eV.
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Keywords:
- cluster /
- MgO /
- H2 adsorption /
- DFT
[1] Schlapbach L, Züttel A 2001 Nature 414 353
[2] Coontz R, Hanson B 2004 Science 305 957
[3] Zhao Y F, Kim Y H, Dillon A C, Heben M J, Zhang S B 2005 Phys. Rev. Lett. 94 155504
[4] Zhou J J, Chen Y G, Wu Z 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] Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys. B 18 357
[6] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D 2010 Chin. Phys. B 19 036103
[7] Degenhardt D, Lauter H J, Haensel R 1987 Jpn. J. Appl. Phys. 26 341
[8] Skofronick J G, Toennies J P, Traeger F, Weiss H 2003 Phys. Rev. B 67 035413
[9] Larese J Z, Arnold T, Frazier L, Hinde R J, Ramirez-Cuersta A J 2008 Phys. Rev. Lett. 101 165302
[10] Hermansson K, Baudin M, Ensing B, Alfredsson M, Wojcik M 1998 J. Chem. Phys. 109 7515
[11] Wu G X, Zhang J Y, Wu Y Q, Li Q, Chou K C, Bao X H 2009 J. Alloys Compd. 480 788
[12] Dawoud J N, Jack D B 2009 Appl. Surf. Sci. 256 1443
[13] Sawabe K, Koga N, Morokuma K, Lwasawa Y 1992 J. Chem. Phys. 97 6871
[14] Sawabe K, Koga N, Morokuma K, Lwasawa Y 1994 J. Chem. Phys. 101 4819
[15] Ziemann P J, Castleman A W Jr. 1991 J. Chem. Phys. 94 718
[16] Saunders W A, 1989 Z. Phys. D: At. Mol. Clust. 12 601
[17] Katakuse I, Ichihara T, Ito H, Hirai M 1990 Mass Spectr. 4 16
[18] Fu X H, Yin Y, Zhang L, Ye H 2009 Acta Phys. Sin. 58 5007 (in Chinese) [傅兴海、尹 伊、张 磊、叶 辉 2009 物理学报 58 5007]
[19] Dong R B, Chen X S, Wang X F, Lu W 2008 J. Chem. Phys.129 044705
[20] Carrasco J, Illas F, Bromley S T 2007 Phys. Rev. Lett. 99 235502
[21] Jain A, Kumar V, Sluiter M, Kawazoe Y 2006 Comput. Mater. Sci. 36 171
[22] Bawa F, Panas I 2002 Phys. Chem. Chem. Phys. 4 103
[23] Calvo F 2003 Phys. Rev. B 67 131403
[24] Becke A D 1993 J. Chem. Phys. 98 5648
[25] Vosko S H, Wilk L, Nusair M 1980 Can. J. Phys. 58 1200
[26] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[27] Frisch, M J, Trucks G W, Schlegel H B et al Gaussian 03. Revision E.01. Wallingford CT: Gaussian Inc.2004.
-
[1] Schlapbach L, Züttel A 2001 Nature 414 353
[2] Coontz R, Hanson B 2004 Science 305 957
[3] Zhao Y F, Kim Y H, Dillon A C, Heben M J, Zhang S B 2005 Phys. Rev. Lett. 94 155504
[4] Zhou J J, Chen Y G, Wu Z 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] Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys. B 18 357
[6] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D 2010 Chin. Phys. B 19 036103
[7] Degenhardt D, Lauter H J, Haensel R 1987 Jpn. J. Appl. Phys. 26 341
[8] Skofronick J G, Toennies J P, Traeger F, Weiss H 2003 Phys. Rev. B 67 035413
[9] Larese J Z, Arnold T, Frazier L, Hinde R J, Ramirez-Cuersta A J 2008 Phys. Rev. Lett. 101 165302
[10] Hermansson K, Baudin M, Ensing B, Alfredsson M, Wojcik M 1998 J. Chem. Phys. 109 7515
[11] Wu G X, Zhang J Y, Wu Y Q, Li Q, Chou K C, Bao X H 2009 J. Alloys Compd. 480 788
[12] Dawoud J N, Jack D B 2009 Appl. Surf. Sci. 256 1443
[13] Sawabe K, Koga N, Morokuma K, Lwasawa Y 1992 J. Chem. Phys. 97 6871
[14] Sawabe K, Koga N, Morokuma K, Lwasawa Y 1994 J. Chem. Phys. 101 4819
[15] Ziemann P J, Castleman A W Jr. 1991 J. Chem. Phys. 94 718
[16] Saunders W A, 1989 Z. Phys. D: At. Mol. Clust. 12 601
[17] Katakuse I, Ichihara T, Ito H, Hirai M 1990 Mass Spectr. 4 16
[18] Fu X H, Yin Y, Zhang L, Ye H 2009 Acta Phys. Sin. 58 5007 (in Chinese) [傅兴海、尹 伊、张 磊、叶 辉 2009 物理学报 58 5007]
[19] Dong R B, Chen X S, Wang X F, Lu W 2008 J. Chem. Phys.129 044705
[20] Carrasco J, Illas F, Bromley S T 2007 Phys. Rev. Lett. 99 235502
[21] Jain A, Kumar V, Sluiter M, Kawazoe Y 2006 Comput. Mater. Sci. 36 171
[22] Bawa F, Panas I 2002 Phys. Chem. Chem. Phys. 4 103
[23] Calvo F 2003 Phys. Rev. B 67 131403
[24] Becke A D 1993 J. Chem. Phys. 98 5648
[25] Vosko S H, Wilk L, Nusair M 1980 Can. J. Phys. 58 1200
[26] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[27] Frisch, M J, Trucks G W, Schlegel H B et al Gaussian 03. Revision E.01. Wallingford CT: Gaussian Inc.2004.
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