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First-principles calculation is used to study the hydrogen molecule adsorbed on Ti-doped Al(110) surface and pure Al(110) surface separately. We find an adsorption path of hydrogen molecule for decomposing hydrogen atoms and forming TiH2 with Ti atoms on top site. Afterwards, the TiH2 molecule moves to hollow site and approaches to the Al(110) surface. The analyses of density of state and Milliken overlap population show that there is covalence interaction between hydrogen atoms and Al atoms of surface, which gives rise to the formation of Al-H, Na3AlH6 and NaAlH4. Hydrogen molecule is unable to decompose hydrogen atoms on pure Al(110) surface.These results contribute further towards the understanding of the improved observation in recycling of hydrogen with Ti-doped NaAlH4.
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Keywords:
- titanium /
- adsorption /
- dissociate energy /
- first-principle
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[4] Majzoub E H, Gross K J 2003 J.Alloys Compd. 356-357 363
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[6] 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 58 4853]
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[8] Roar A M,Olsen A 2006 Chem.Phys.Lett.426 180
[9] Liu J,Ge Q 2006 J.Phys.Chem B 110 25863
[10] Zaitsev A L, Pleskachevskii Y M, Chizhik S A 2008 J.Eng.Phys.Thermophys. 81 167
[11] Du A J, Smith S C, Lu G Q 2007 Chem. Phys.Lett. 450 80
[12] Zhao W,Wang J D,Liu F B,Chen D R 2009 Acta Phys. Sin. 58 3353 (in Chinese) [赵 巍、汪家道、刘峰斌、陈大融 2009 58 3353]
[13] Li D F,Xiao H Y, Zu X T, Dong H N 2007 Mater. Sci.Eng. A 460-461 50
[14] Zhan H,Liu S Y,Zhan G Y 2004 The quantum mechanics of Chemical adsorption description (Beijing:Science press) p132 (in Chinese) [张 辉、刘士阳、张国英 2004 化学吸附的量子力学绘景 (北京:科学出版社)第132页]
[15] Zhou G D,Duan L Y 2002 Structural Chemistry foundation (Beijing:Peking University Press) p178—179 (in Chinese) [周公度、段连运2002 结构化学基础(北京:北京大学出版社)第178—179页]
[16] Chaudhuri S,Graetz J,Ignatov A,Reilly J J,Muckerman J T 2006 J.Am.Chem.Soc.128 11404
[17] Yu D L,Chen Y H, Cao Y J,Zhang C R 2010 Acta Phys.Sin.59 1985(in Chinese) [于大龙、陈玉红、曹一杰、张材荣 2010 59 1985]
[18] Haiduc A G,Stil H A 2005 J. Alloys Compd. 393 252
[19] Kang X D,Wang P,Cheng H M 2007 Int. J.Hydrogen Energy. 32 2943
[20] Leon A, Kircher O,Rothe J, Fichtner M 2004 J. Phys. Chem. B 108 16372
[21] Balde C P,Stil H A,Van der Eerden A M J,Jong de K P,Bitter J H 2007 J. Phys. Chem. C 111 2797
[22] Shang J X,Yu X Y 2008 Acta Phys.Sin.57 2380 (in Chinese) [尚家香、喻显扬 2008 57 2380]
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[1] Bogdanovic B,Schwickardi M 1997 J.Alloys Compd. 253 1
[2] Luo Y,Zhou K G 2005 J.Mater Metall. 4 21(in Chinese)[罗 艳、周康根 2005 材料与冶金学报 4 21]
[3] Wang Q, Chen Y G 2008 Chin. Sci.Bull.53 1784
[4] Majzoub E H, Gross K J 2003 J.Alloys Compd. 356-357 363
[5] Wang P, Kang X D 2006 J.Alloys Compd. 421 217
[6] 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 58 4853]
[7] Lee E K,Cho Y W,Yoon J K 2006 J.Alloys Compd. 416 245
[8] Roar A M,Olsen A 2006 Chem.Phys.Lett.426 180
[9] Liu J,Ge Q 2006 J.Phys.Chem B 110 25863
[10] Zaitsev A L, Pleskachevskii Y M, Chizhik S A 2008 J.Eng.Phys.Thermophys. 81 167
[11] Du A J, Smith S C, Lu G Q 2007 Chem. Phys.Lett. 450 80
[12] Zhao W,Wang J D,Liu F B,Chen D R 2009 Acta Phys. Sin. 58 3353 (in Chinese) [赵 巍、汪家道、刘峰斌、陈大融 2009 58 3353]
[13] Li D F,Xiao H Y, Zu X T, Dong H N 2007 Mater. Sci.Eng. A 460-461 50
[14] Zhan H,Liu S Y,Zhan G Y 2004 The quantum mechanics of Chemical adsorption description (Beijing:Science press) p132 (in Chinese) [张 辉、刘士阳、张国英 2004 化学吸附的量子力学绘景 (北京:科学出版社)第132页]
[15] Zhou G D,Duan L Y 2002 Structural Chemistry foundation (Beijing:Peking University Press) p178—179 (in Chinese) [周公度、段连运2002 结构化学基础(北京:北京大学出版社)第178—179页]
[16] Chaudhuri S,Graetz J,Ignatov A,Reilly J J,Muckerman J T 2006 J.Am.Chem.Soc.128 11404
[17] Yu D L,Chen Y H, Cao Y J,Zhang C R 2010 Acta Phys.Sin.59 1985(in Chinese) [于大龙、陈玉红、曹一杰、张材荣 2010 59 1985]
[18] Haiduc A G,Stil H A 2005 J. Alloys Compd. 393 252
[19] Kang X D,Wang P,Cheng H M 2007 Int. J.Hydrogen Energy. 32 2943
[20] Leon A, Kircher O,Rothe J, Fichtner M 2004 J. Phys. Chem. B 108 16372
[21] Balde C P,Stil H A,Van der Eerden A M J,Jong de K P,Bitter J H 2007 J. Phys. Chem. C 111 2797
[22] Shang J X,Yu X Y 2008 Acta Phys.Sin.57 2380 (in Chinese) [尚家香、喻显扬 2008 57 2380]
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