Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study

doi:10.1088/1674-1056/19/5/058201

Abstract Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the minimum energy barrier, the hydrogen molecule firstly orients perpendicular, and then rotates to get parallel to the surface. It is also found that the orientation of the hydrogen molecule in the transition state is neither perpendicular nor parallel to the surface. Most importantly, we find that the rotation causes a reduction of the calculated dissociation energy barrier for the hydrogen molecule. The underlying electronic mechanism for the rotation of the hydrogen molecule is also discussed in the paper.

Keywords: first-principles hydrogen dissociation rotation

Received: 16 July 2009
Revised: 29 November 2009
Accepted manuscript online:

PACS:	68.43.Mn	(Adsorption kinetics ?)
	68.47.De	(Metallic surfaces)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos.~10904004, 10604010, 60776063, 50471070 and 50644041).

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Li Yan-Fang(李艳芳), Yang Yu(杨宇), Sun Bo(孙博), Song Hong-Zhou(宋红州), Wei Ying-Hui(卫英慧), and Zhang Ping(张平) Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study 2010 Chin. Phys. B 19 058201

[1]	Darling G R and Holloway S 1995 Rep. Prog. Phys. 58 1595
[2]	King D A and Woodruff D P 1988 The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis (Amsterdam: Elsevier)
[3]	Jacobson N, Tegner B, Schr\"{oder E, Hyldgaard P and Lundqvist B I 2002 Comput. Mat. Sci. 24 273
[4]	Wu G X, Zhang J Y, Wu Y Q, Li Q, Zhou G Z and Bao X H 2008 Acta Phys. Chim. Sin. 24 55
[5]	Lu G and Kaxiras E 2005 Phys. Rev. Lett. 94 155501
[6]	Gustafsson K and Andersson S 2006 Phys. Rev. Lett. 97 076101
[7]	Sprunger P T and Plummer E W 1991 Chem. Phys. Lett. 187 559
[8]	N{\orskov J K, Houm{\oller A, Johansson P K and Lundqvist B I 1981 Phys. Rev. Lett. 46 257
[9]	Bird D M, Clarke L J, Payne M C and Stich I 1993 Chem. Phys. Lett. 212 518
[10]	Vegge T 2004 Phys. Rev. B 70 035412
[11]	Johansson M, Ostenfeld C W and Chorkendorff I 2006 Phys. Rev. B 74 193408
[12]	Hou H, Gulding S J, Rettner C T, Wodtke A M and Auerbach D J 1997 Science 277 80
[13]	\"{Osterlund L, Zori\'{c I and Kasemo B 1997 Phys. Rev. B 55 15452
[14]	Busnengo H F, Salin A and Dong W 2000 J. Chem. Phys. 112 7641
[15]	Rivi\`{ere P, Salin A and Mart\'{\hina F 2006 J. Chem. Phys. 124 084706
[16]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169 and references therein
[17]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[18]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[19]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[20]	Amonenko V, Ivanov V Y, Tikhinskij G and Finkel V 1962 Phys. Met. Metallogr. 14 47
[21]	Huber K P and Herzberg G 1979 Constants of Diatomic Molecules (New York: van Nostrand)
[22]	Yang Y, Zhou G, Wu J, Duan W H, Xue Q K, Gu B L, Jiang P, Ma X C and Zhang S B 2008 J. Chem. Phys. 128 164705
[23]	Du A J, Smith S C, Yao X D and Lu G Q 2005 J. Phys. Chem. B 109 18037
[24]	Hammer B, Jacobsen K W and N{\orskov J K 1993 Surf. Sci. 297 L68
[25]	Harris J and Anderson S 1985 Phys. Rev. Lett. 55 1583

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Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study

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