EFFECT OF SCANDIUM ON HIDROGEN DISSOCIATION ENERGY AT MAGNESIUM SURFACE: AB INITIO DFT STUDY

https://doi.org/10.22146/ijc.21458

I Wayan Sutapa(1*), Ria Armunanto(2), Karna Wijaya(3)

(1) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Unpatti
(2) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Austrian-Indonesian Centre for Computer Chemistry, Universitas Gadjah Mada
(3) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Austrian-Indonesian Centre for Computer Chemistry, Universitas Gadjah Mada
(*) Corresponding Author

Abstract


The dissociative chemisorption of hydrogen on both pure and Sc-incorporated Mg(0001) surfaces have been studied by ab initio density functional theory (DFT) calculation. The calculated dissociation energy of hydrogen molecule on a pure Mg(0001) surface (1.200 eV) is in good agreement with comparable theoretical studies. For the Sc-incorporated Mg(0001) surface, the activated barrier decreases to 0.780 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Sc. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.


Keywords


Dissociation; Adsorption; Chemisorptions; DFT; Magnesium

Full Text:

Full Text PDF


References

[1] Wagemans, R.W.P., Lenthe, J.H.V., Jongh, P.E.D., Dillen, D.A.J., and Jong, K.P.D., 2005, J. Am. Chem. Soc., 127, 47, 16675-16680.

[2] Schlapbach, L., and Zuttel, A., 2001, Nature, 414, 353-358.

[3] Liang, G., Huot, J., Van Neste, A., and Schulz, R., 1999, J. Alloys Compd., 292, 1-2, 247-252.

[4] Barkhordarian, G., Klassen, T., and Bormann, R., 2004, J. Alloys Compd., 364, 1-2, 242-246.

[5] Sakintuna, B., Darkrim, F.L., and Hirscher, M., 2007, Int. J. Hydrogen Energy, 32, 9, 1121-1140.

[6] Bobet, J.L., Chevalier, B., and Darriet, B., 2002, J. Alloys Compd., 330, 570-574.

[7] Rivoirard, S., de Rango, P., Fruchart, D., Charbonnier, J., and Vempaire, D., 2003, J. Alloys Compd., 356-357, 622-625.

[8] Liang, G., 2004, J. Alloys Compd., 370, 1-2, 123-128.

[9] Hanada, N., Ichikawa, T., and Fujii, H., 2005, J. Phys. Chem. B, 109, 15, 7188-7194.

[10] Yavari, A.R., de Castro, J.F.R., Heunen, G., and Vaughan, G., 2003, J. Alloys Compd., 353, 1-2, 246-251.

[11] Greeley, J., Norskov, J.K., and Mavrikakis, M., 2002, Annu. Rev. Phys. Chem., 53, 319-348.

[12] Greeley, J., and Mavrikakis, M., 2004, Nat. Mater., 3, 810-815.

[13] Vang, R.T., Honkala, K.; Dahl, S., Vestergaard, E.K., Schnadt, J., Egsgaard. E., Clausen, B.S., Norskov, J.K., and Besenbacher, F., 2005, Nat. Mater., 4, 160-162.

[14] Shang, C.X., Bououdina, M., Song, Y., and Guo, Z.X., 2004, Int. J. Hydrogen Energy, 29, 1, 73-80.

[15] Song, Y., Guo, Z.X., and Yang, R., 2004, Phys. Rev. B: Condens. Matter, 69, 094205.

[16] Vegge, T., Hedegaard-Jensen, L.S., Bonde, J., Munter, T.R., and Norskov, J.K., 2005, J. Alloys Compd., 86, 1-2, 1-7.

[17] Zhao, Y., Kim, Y.H., Dillon, A.C., Heben, M.J., and Zhang, S.B., 2005, Phys. Rev. Lett., 94, 155504.

[18] Yildrim, T., and Ciraci, S., 2005, Phys. Rev. Lett., 94, 175501.

[19] Amonenko, V.M., Ivanov, V.Y., Tikhinskij, G.F., and Finkel, V.A., Phys. Met. Metall., 1962, 14, 47.

[20] Ashcroft, W.N., 1976, Solid State Physic, Harcourt Inc., Orlando, USA, 395-415.

[21] Dai, B., Sholl, D.S., and Johnson, K.J., 2007, J. Phys. Chem. C, 111, 6910.

[22] Vegge, T., 2004, Phys. Rev. B: Condens. Matter, 70, 035412.

[23] Zhou, Z., Yan, T.Y., and Gao, X.P., 2006, Acta Phys. Chim. Sin., 22, 1168.

[24] Du, A.J., Smith, S.C., Yao, X.D., and Lu, G.Q., 2005, J. Phys. Chem. B, 2005, 109, 18037.

[25] Sprunger, P.T., and Plummer, E.W., 1991, Chem. Phys. Lett., 187, 559.

[26] Johansson, M., Ostenfeld, C.W., and Chorkendorff, I., 2006, Phys. Rev. B, 74, 193408.

[27] Kratzer, P., Pehlke, E., Scheffler, M., Raschke, M. B., and Höfer, U., 1998, Phys. Rev. Lett., 81, 5596.

[28] Dahl, S., Logadottir, A., Egeberg, R.C., Larsen, J.H., Chorkendorff, I., Törnqvist, E., and Nørskov, J.K., 1999, Phys. Rev. Lett., 83, 1814.

[29] Renner, J., and Grabke, H.J.Z., 1978, Metallk., 69, 639.

[30] Kiejna, A., 2003, Phys. Rev. B: Condens. Matter, 68, 235405.

[31] Du, A.J., Smith, D.C., Yao, X.D., and Lu, G.Q., 2006, J. Phys. Chem. B, 110, 21747-21750.

[32] Tsuda, M., Dino, A.W., Kasai, H., Nakanishi, H., and Aikawa, H., 2006, Thin Solid Films, 509, 157-159.



DOI: https://doi.org/10.22146/ijc.21458

Article Metrics

Abstract views : 1704 | views : 1154


Copyright (c) 2010 Indonesian Journal of Chemistry

Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

 

Indonesian Journal of Chemistry (ISSN 1411-9420 /e-ISSN 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.

Web Analytics View The Statistics of Indones. J. Chem.