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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 704First Principles Calculation on Adsorption of S on...

First Principles Calculation on Adsorption of S on Fe(111)

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Abstract:

Density functional theory calculations have been performed for sulfur atom adsorption on the Fe(111) surface at 0.5 and 1.0 ML. The geometry structures, density of the state, charge population and adsorption energy were calculated. It is found that the most favored adsorption site for sulfur atom is the hollow site, and the interaction between Fe and S comes in large part from the hybridization of Fe 3d orbital and S 3p orbital. Our results have shown that the force between iron atom and sulfur atom is very small.

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2013 Spring International Conference on Material Sciences and Technology (MST-S)

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Periodical:

Advanced Materials Research (Volume 704)

Pages:

120-125

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.704.120

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Online since:

June 2013

Authors:

Feng Chun Zhang, Chun Fu Li, Zeng Ling Ran

Keywords:

Adsorption, Density of State, Fe(111), First-Principle

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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[1] Huang B S, Lu X, Liu Q Y , Corrosion Science and Protection Technology, 23(2011), 205.

[2] Chu W Y. Hydrogen Damage and Delayed Fracture, Metallurgical Industry Press, Beijing, 1988, 194.

[3] R.I.R. Blyyh, C.Searle, N.Tucker, Phys.Rev.B, 68(2003), 205404.

[4] J.R. Rice, J.S. Wang, Mater.Sci.Eng, 23(1989), 107.

[5] C.L. Briant, K.Sieradzki, Phys.Rev.Lett. 63(1989), 2156.

[6] Liu W, Pu X L, Bai X D, Zhao H W, Petroleum Drilling Techniques, 36(2008), 83.

[7] Kuzyukov A N, Nikhayenko Y Y, Lenchenko V A, International Journal of Hydrogen Energy, 27(2002), 813.

[8] Siddiqui R A, Journal of Materials Processing Technology, 170(2005), 430.

[9] Jiang D E, Charter E A, J.Phys.Chem.B, 108(2004), 19140.

[10] Alfonso D R, Surface Science, 602(2008), 2758.

[11] Spencer M J S, Yarovsky I, J.Phy.Chem.C, 111(2007), 16372.

[12] Huang B S, Lu X, Liu Q Y, Corrosion Science and Protection Technology, 23(2011), 205.

[13] Narayan P B V , Anderegg J W, Chen C W, Journal of Electron Spectroscopy and Related Phenomena, 27(1982), 233.

[14] G.Kress, D.Joubert, Phys.Rev.B, 59(1999), 1758.

[15] Perdew J.P, Burke K, Ernzerhof M, Phys. Rev.Lett, 77(1996), 865.

[16] H.J. Monkhorst, J.D. Pack, Phys.Rev.B, 13(1976), 5188.

[17] Jiang D E, Charter E A, Physical.Review.B, 67(2003), 214103.

[18] Luo Q, Zhang Z, Tang B, Ran Z L, J. At. Mol. Phys, 29(2012), 725.