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With the accurate ab initio method, the adsorption and dissociation process of H2 molecule on Al7- cluster anion are investigated. The stable structures of molecular adsorption and dissociative adsorption are confirmed. The photoelectron spectra of different structures are further analyzed. The calculations indicate that the adsorption of H2 on Al7- is weak physical adsorption with the adsorption energy about 0.02 eV. The investigation of the dissociation process shows that the energy barrier of dissociation is about 0.75 eV. The densities of states of the Al7- cluster and the dissociative adsorption complex Al7H2- are in good agreement with those obtained by the photoelectron spectroscopy. It suggests that H2 can be dissociated when it is absorbed on Al7- anions produced by laser ablation.
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Keywords:
- Al7- /
- H2 /
- dissociative adsorption /
- ab initio calculation
[1] Lubitz W, Tumas W 2007 Chem. Rev. 107 3900
[2] Zhou J J, Chen Y G, Wu Z L, Zhen 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]
[3] Borup R, Meyers J, Pivovar B, Kim Y S, Mukundan R, Garland N 2007 Chem. Rev. 107 3904
[4] Jayashree R S, Mitchell M, Natarajan D, Markoski L J, Kenis P J A 2007 Langmuir 23 6871
[5] Palo D R, Dagle R A, Holladay J D 2007 Chem. Rev. 107 3992
[6] Navarro R M, Peña M A, Fierro J L G 2007 Chem. Rev. 107 3952
[7] Cortright R D, Davda R R, Dumesic J A 2002 Nature 418 964
[8] Esswein A J, Nocera D G 2007 Chem. Rev. 107 4022
[9] Kodama T, Gokon N 2007 Chem. Rev. 107 4048
[10] Nocera D G 2012 Accounts of Chemical Research 45 767
[11] Yilanci A, Dincer I, Ozturk H K 2009 Progress in Energy and Combustion Science 35 231
[12] Mandal T K, Gregory D H 2009 Annu. Rep. Prog. Chem., Sect. A 105 21
[13] Schlapbach L, Zttel A 2001 Nature 414 353
[14] Eberle U, Felderhoff M, Schth F 2009 Angew. Chem. Int. Ed. 48 6608
[15] Dai W, Luo J S, Tang Y J, Wang Z 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]
[16] Struzhkin V V, Militzer B, Mao W L, Mao Ho-k, Hemley R J 2007 Chem. Rev. 107 4133
[17] Rowsell J L C, Yaghi O M 2005 Angew. Chem. Int. Ed. 44 4670
[18] Orimo S, Nakamori Y, Eliseo J R, Zttel A, Jensen C M 2007 Chem. Rev. 107 4111
[19] Ye J Y, Liu Y L, Wang J L, He Y 2010 Acta Phys. Sin. 59 4178 (in Chinese) [叶佳宇, 刘亚丽, 王靖林, 何垚 2010 物理学报 59 4178]
[20] Zhang H, Qi K Z, Zhang G Y, Wu D, Zhu S L 2009 Acta Phys. Sin. 58 8077 (in Chinese) [张辉, 戚克振, 张国英, 吴迪, 朱圣龙 2009 物理学报 58 8077]
[21] Ruan W, Xie An-D, Yu X G, Wu D L 2011 Chin. Phys. B 20 043104
[22] Cox D M, Trevor D J, Whetten R L, Rohlfing E A, Kaldor A 1986 J. Chem. Phys. 84 4651
[23] Cox D M, Trevor D J, Whetten R L, Kaldor A 1988 J. Phys. Chem. 92 421
[24] Upton T H 1986 Phys. Rev. Lett. 56 2168
[25] Kawamura H, Kumar V, Sun Q, Kawazoe Y 2001 Phys. Rev. B 65 045406
[26] Pino I, Kroes G J, van Hemert M C 2010 J. Chem. Phys. 133 184304
[27] Cui L F, Li X, Wang L S 2006 J. Chem. Phys. 124 054308
[28] Becke A D 1993 J. Chem. Phys. 98 5648
[29] McDouall J J, Peasley K, Robb M A 1988 Chem. Phys. Lett. 148 183
[30] Pople J A, Head-Gordon M, Raghavachari K 1987 J. Chem. Phys. 87 5968
[31] Frisch M J, Trucks G W, Schlegel H B 2004 Gaussian 03. Revision E.01. Wallingford CT: Gaussian Inc.
[32] Sun J, Lu W C, Wang H, Li Z S, Sun C C 2006 J. Phys. Chem. A 110 2729
[33] Chen M X, Yan X H 2007 Chemical Physics Letters 439 270
[34] Rao B K, Jena P 1999 J. Chem. Phys. 111 1890
[35] Harrington J E, Weisshaar J C 1990 J. Chem. Phys. 93 854
[36] Fu Zh W, Lemire G W, Bishea G A, Morse M D 1990 J. Chem. Phys. 93 8420
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[1] Lubitz W, Tumas W 2007 Chem. Rev. 107 3900
[2] Zhou J J, Chen Y G, Wu Z L, Zhen 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]
[3] Borup R, Meyers J, Pivovar B, Kim Y S, Mukundan R, Garland N 2007 Chem. Rev. 107 3904
[4] Jayashree R S, Mitchell M, Natarajan D, Markoski L J, Kenis P J A 2007 Langmuir 23 6871
[5] Palo D R, Dagle R A, Holladay J D 2007 Chem. Rev. 107 3992
[6] Navarro R M, Peña M A, Fierro J L G 2007 Chem. Rev. 107 3952
[7] Cortright R D, Davda R R, Dumesic J A 2002 Nature 418 964
[8] Esswein A J, Nocera D G 2007 Chem. Rev. 107 4022
[9] Kodama T, Gokon N 2007 Chem. Rev. 107 4048
[10] Nocera D G 2012 Accounts of Chemical Research 45 767
[11] Yilanci A, Dincer I, Ozturk H K 2009 Progress in Energy and Combustion Science 35 231
[12] Mandal T K, Gregory D H 2009 Annu. Rep. Prog. Chem., Sect. A 105 21
[13] Schlapbach L, Zttel A 2001 Nature 414 353
[14] Eberle U, Felderhoff M, Schth F 2009 Angew. Chem. Int. Ed. 48 6608
[15] Dai W, Luo J S, Tang Y J, Wang Z 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]
[16] Struzhkin V V, Militzer B, Mao W L, Mao Ho-k, Hemley R J 2007 Chem. Rev. 107 4133
[17] Rowsell J L C, Yaghi O M 2005 Angew. Chem. Int. Ed. 44 4670
[18] Orimo S, Nakamori Y, Eliseo J R, Zttel A, Jensen C M 2007 Chem. Rev. 107 4111
[19] Ye J Y, Liu Y L, Wang J L, He Y 2010 Acta Phys. Sin. 59 4178 (in Chinese) [叶佳宇, 刘亚丽, 王靖林, 何垚 2010 物理学报 59 4178]
[20] Zhang H, Qi K Z, Zhang G Y, Wu D, Zhu S L 2009 Acta Phys. Sin. 58 8077 (in Chinese) [张辉, 戚克振, 张国英, 吴迪, 朱圣龙 2009 物理学报 58 8077]
[21] Ruan W, Xie An-D, Yu X G, Wu D L 2011 Chin. Phys. B 20 043104
[22] Cox D M, Trevor D J, Whetten R L, Rohlfing E A, Kaldor A 1986 J. Chem. Phys. 84 4651
[23] Cox D M, Trevor D J, Whetten R L, Kaldor A 1988 J. Phys. Chem. 92 421
[24] Upton T H 1986 Phys. Rev. Lett. 56 2168
[25] Kawamura H, Kumar V, Sun Q, Kawazoe Y 2001 Phys. Rev. B 65 045406
[26] Pino I, Kroes G J, van Hemert M C 2010 J. Chem. Phys. 133 184304
[27] Cui L F, Li X, Wang L S 2006 J. Chem. Phys. 124 054308
[28] Becke A D 1993 J. Chem. Phys. 98 5648
[29] McDouall J J, Peasley K, Robb M A 1988 Chem. Phys. Lett. 148 183
[30] Pople J A, Head-Gordon M, Raghavachari K 1987 J. Chem. Phys. 87 5968
[31] Frisch M J, Trucks G W, Schlegel H B 2004 Gaussian 03. Revision E.01. Wallingford CT: Gaussian Inc.
[32] Sun J, Lu W C, Wang H, Li Z S, Sun C C 2006 J. Phys. Chem. A 110 2729
[33] Chen M X, Yan X H 2007 Chemical Physics Letters 439 270
[34] Rao B K, Jena P 1999 J. Chem. Phys. 111 1890
[35] Harrington J E, Weisshaar J C 1990 J. Chem. Phys. 93 854
[36] Fu Zh W, Lemire G W, Bishea G A, Morse M D 1990 J. Chem. Phys. 93 8420
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