Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

Abstract:

Article Preview

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4 molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4 molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4 molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4 molecules in future applications.

Info:

Periodical:

Advanced Materials Research (Volumes 602-604)

Edited by:

Zhiming Shi, Junhui Dong and Wen Ma

Pages:

870-873

DOI:

10.4028/www.scientific.net/AMR.602-604.870

Citation:

W. Zhao and Q. Y. Meng, "Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation", Advanced Materials Research, Vols. 602-604, pp. 870-873, 2013

Online since:

December 2012

Keywords:

Export:

Price:

$35.00

[1] N. Z. Muradov, International Journal of Hydrogen Energy 18, 211 (1993).

[2] N. Z. Muradov, Energy & Fuels 12, 41 (1998).

[3] M. Steinberg, International Journal of Hydrogen Energy 24, 771 (1999).

[4] J. R. Rostrup-Nielsen, J. Sehested, and J. K. Norskov, in Advances in Catalysis, Vol 47, edited by B. C. K. H. Gates2002), p.65.

[5] M. Calahan, in: G. Sandstede (Ed. ), From Electrocatalysis to Fuel Cells, University of Washington Press, Seattle, 1972, p.189.

[6] F.J. Derbyshire, D.L. Trimm, Carbon 13 (1975) 189.

[7] T. V. Choudhary et al., Journal of Catalysis 199, 9 (2001).

[8] Muradov N. Catal Commun, 2001, 2: 89.

[9] N. Muradov, F. Smith, and A. T-Raissi, Catalysis Today 102, 225 (2005).

[10] N. Muradov, Z. Chen, and F. Smith, International Journal of Hydrogen Energy 30, 1149 (2005).

[11] Ordejon P, Artacho E and Soler J M 1996 Phys. Rev. B 53 10441.

[12] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).

DOI: 10.1088/0953-8984/14/11/302

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

[14] H. J. Monkhorst and J. D. Pack, Phys. Rev. B13, 5188(1971).

[15] Z.M. Ao, J. Yang, S. Li. Q. Jiang, Chem. Phys. Lett. 461 (2008)27.

In order to see related information, you need to Login.