First Principles Study on Adsorption for Different Concentration of H2S on Fe(100)


Article Preview

Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties for different concentration of H2S are adsorbed on the Fe (100) surface, and their molecular orbital and absorption energies were calculated with the generalized gradient approximation. The results show that, whether one or two molecules of H2S adsorpted Fe (100) surface, adsorption of single molecules Fe (100) surface partial density of states between pure Fe (100) and two molecules, and the total density of states is mainly composed of 3d electronic contribution.



Edited by:

Z.S. Liu, L.P. Xu, X.D. Liang, Z.H. Wang and H.M. Zhang




Q. Zhang et al., "First Principles Study on Adsorption for Different Concentration of H2S on Fe(100)", Advanced Materials Research, Vol. 1015, pp. 521-525, 2014

Online since:

August 2014




* - Corresponding Author

[1] H.J. Sun; H.T. Fang; J. Davis; R. Hudgins; C. Phillips: Elemental Sulfur Corrosion And Inhibition In the Presence of Sulfur Solvent (NACE International, USA 2011).

[2] R. I. Hegde, J. M. White, J. Phys. Chem. Vol. 90, (1986), p.296.

[3] D. R. Huntley, Surf. Sci. Vol. 13, (1990), p.240.

[4] R. I. R. Blyth, C. Searle, N. Tucker; R. G. White, T. K Johal, J. Thompson, S. D. Barrett, Phys. ReV. B, Vol. 68, (2003), p.205404.

[5] P. J. Cote, C. Rickard, Wear, Vol. 17 ( 2000), p.241.

[6] J. R. Rice, J. S. Wang, Mater. Sci. Eng., A Vol. 23, (1989), p.107.

[7] P. B. V. Narayan, J. W. Anderegg, C. W. J. Chen, Electron Spectrosc. Relat. Phenom. Vol. 27, (1982), p.233.

[8] P. Hohenberg and W. Kohn: Phys. ReV. B Vol. 136(1964), p.864.

[9] W. Kohn and L. J. Sham: Phys. ReV. A, Vol. 140(1965), p.1133.

[10] P. E. Blöchl: Phys. ReV. B, Vol. 50(1994), p.17953.

[11] G. Kresse and D. Joubert: Phys. ReV. B Vol. 59(1999), p.1758.

[12] J. P Perdew; K. Burke and M. Ernzerhof: Phys. ReV. Lett. Vol. 77(1996), p.865.

[13] H. J. Monkhorst and J. D. Pack: Phys. ReV. B Vol. 13(1976), p.5188.

[14] M. Methfessel and A. T. Paxton: Phys. ReV. B, Vol. 40 (1989), p.3616.

[15] J. D. Pack and H. J. Monkhorst: Phys Rev B, Vol. 16 (1977), pp.1-748.

[16] G. Henkelman and B. P. Uberuaga: J. Chem. Phys. Vol. 113 (2000), p.9901.

[17] D. E. Jiang and E. A. Carter: Phys. ReV. B, Vol. 67 (2003), p.214103.

[18] D. E. Jiang and Emily A. Carter: J. Phys. Chem. B, Vol. 108 (2004), p.19140.

[19] Q. Luo and B. Tang: Acta Phys. Sin. Vol. 627 (2013), p.077101.