First-Principles Calculations of C2H4 Adsorption on Pd Surface Stacked on Fcc-Au

Noboru Taguchi; Shingo Tanaka; Tomoki Akita; Masanori Kohyama; Fuminobu Hori

doi:10.4028/www.scientific.net/MSF.654-656.1666

Paper Titles

Modeling Corrosion of a Metal under an Aerosol Droplet
p.1650

Determination of Interphase Thickness and Mechanical Properties of Effective Nanofillers in Polymer Nanocomposites by Molecular Dynamic Simulation
p.1654

Theoretical Study of Growth Mechanism of Goethite in the Presence of Surfactants
p.1658

First-Principles Calculation of Water Molecules with Adsorbed Ions on the Fe(001) Surface
p.1662

First-Principles Calculations of C₂H₄ Adsorption on Pd Surface Stacked on Fcc-Au
p.1666

Mechanical Properties and Size Effects of ZnO Nanowires Studied by First-Principles Calculation
p.1670

First-Principles Study of Formation and Properties of Fcc-NdO_x in Nd-Fe-B Sintered Magnets
p.1674

First-Principles Investigation of the Electronic Structure and Magnetic Properties for Co-Doped Fe₃O₄
p.1678

Simulation of Dislocation Accumulation in ULSI Cells of Reduced Gate Length
p.1682

HomeMaterials Science ForumMaterials Science Forum Vols. 654-656First-Principles Calculations of C2H4 Adsorption...

First-Principles Calculations of C₂H₄ Adsorption on Pd Surface Stacked on Fcc-Au

Abstract:

We performed first-principles calculations of stable atomic structure and partial density of states (PDOS) analysis of Ethylene (C2H4) adsorption on Pd(100) surface stacked on fcc-Au using the projector augmented-wave (PAW) method. In case of Pd overlayers on the Au(100) substrate, from the analysis of PDOS around surface, highest occupied states become sharpen compared with the case of C2H4 adsorption on Pd monometallic slab surface in both di- and  adsorption model.

You might also be interested in these eBooks

View Preview

Info:

Periodical:

Materials Science Forum (Volumes 654-656)

Pages:

1666-1669

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.654-656.1666

Citation:

Cite this paper

Online since:

June 2010

Authors:

Noboru Taguchi, Shingo Tanaka, Tomoki Akita, Masanori Kohyama, Fuminobu Hori

Keywords:

Adsorption, Au, First-Principle Calculations, Pd

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] B.E. Solsona, J.K. Edwards, P. Landon, A.F. Carley, A. Herzing, C.J. Kiely and G.J. Hutchings: Chem. Mater. Vol. 18 (2006), p.2689.

Google Scholar

[2] H. Takatani, H. Kago, Y. Kobayashi, F. Hori and R. Oshima: Trans. Mater. Res. Soc. Jpn. Vol. 28 (2003), p.6028.

Google Scholar

[3] T. Akita, T. Hiroki, S. Tanaka, T. Kojima, M. Kohyma, A. Iwase and F. Hori: Catal. Today Vol. 131 (2008), p.90.

Google Scholar

[4] A. Roudgar and A. Gross: Phys. Rev. B Vol. 67 (2003), p.033409.

Google Scholar

[5] S. Tanaka, N. Taguchi, T. Akita, F. Hori and M. Kohyama: Sol. States Phenomena Vol. 139 (2008), p.47.

Google Scholar

[6] Y. Mizukoshi, T. Fujimoto, Y. Nagata, R. Oshima and Y. Maeda: J. Phys. Chem. B Vol. 104 (2000), p.6028.

Google Scholar

[7] H. Takatani, H. Kago, M. Nakanishi, Y. Kobayashi, F. hori and R. Oshima: Rev. Adv. Mater. Sci., Vol. 5 (2003), p.232.

Google Scholar

[8] A.M. Doyle, S. K. Shaikhutdinov, S.D. Jackson and H. -J. Freund: Angew. Chem. Int. Ed. Vol. 42 (2003), p.5240.

Google Scholar

[9] C.G.P. M Bernardo and J.A.N.F. Gomes: J. Molecular Structure (Theochem) (2001) p.263.

Google Scholar

[10] D. Yuan, X. Gong and R. Wu: Phys. Rev. B Vol. 75 (2007), p.233401.

Google Scholar

[11] M. Neurock and D. Mei: Topics in Catalysis Vol. 20, Nos 1-4 (2002), p.5.

Google Scholar

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

Google Scholar

[13] N.A.W. Holzwarth, G.E. Mattews, R.B. Dunning, A.R. Tackett and Y. Zeng: Phys. Rev. B 55 (1997), p. (2005).

Google Scholar

[14] G. Kresse and D. Joubert: Phys. Rev. B Vol. 59 (1996), p.1758.

Google Scholar

[15] S. Ishibashi, T. Tamura, S. Tanaka, M. Kohyama and K. Terakura (unpublished).

Google Scholar

[16] J.P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. Vol. 77 (1996), p.3865.

Google Scholar

[17] P.G. Clem, M. Rodriguez, J.A. Voigt and C.S. Ashley, U.S. Patent 6, 231, 666. (2001).

Google Scholar