Ab initio study of graphene interaction with O2, O and O-

Dragana Vasic Anicijevic, Ivana Perovic, Sladjana Maslovara, Snezana Brkovic, Dragana Zugic, Zoran Lausevic, Milica Marceta Kaninski

Abstract


A systematic ab initio (DFT-GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex carbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O is characterized by stable adsorption on graphene and very strong adsorption on defective graphene. On the other hand, O2 does not adsorb on graphene and is allowed to diffuse freely to the defect, where it is expected to dissociate into two strongly adsorbed O atoms. The obtained results were compared with available theoretical data in the literature and good agreement was achieved.

 


Keywords


graphene, adsorption, density functional theory, oxidation

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References


A. Tiwari, S. K. Shukla, Advanced Carbon Materials and Technology, Wiley, 2014.

Lj. R. Radović, B. Bockrath, On the chemical nature of graphene edges: Origin of the stability and potential for magnetism in carbon materials, J. Am. Chem. Soc., 127, 5917–5927 (2005).

DOI: http://pubs.acs.org/doi/abs/10.1021/ja050124h.

P. Giannozzi, R. Car, G. Scoles, Oxygen adsorption on graphite and nanotubes, J. Chem. Phys., 118, 1003–1006, (2003). DOI: http://dx.doi.org/10.1063/1.1536636.

F. Mehmood, R. Pachter, W. Lu, J. J. Boeckl, Adsorption and Diffusion of Oxygen on Single-Layer Graphene with Topological Defects, J. Phys. Chem. C., 117 (20), 10366–10374 (2013).

DOI: http://pubs.acs.org/doi/abs/10.1021/jp312159v.

T. Sun, S. Fabris, Mechanism for oxidative unzipping and cutting of graphene, Nano Lett., 12, 12–17 (2012).

DOI: http://pubs.acs.org/doi/abs/10.1021/nl202656c.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter., 21, 395502–395521 (2009).

DOI: http://iopscience.iop.org/0953-8984/21/39/395502.

D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B, 41, 7892–7895 (1990).

DOI: http://link.aps.org/doi/10.1103/PhysRevB.41.7892.

J. P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77, 3865–3868 (1996). DOI: 10.1103/PhysRevLett.77.3865.

D. Jiang, M. Du, S. Dai, First principles study of the graphene/Ru(0001) interface, J. Chem. Phys., 130, 074705–074721 (2009). DOI: http://dx.doi.org/10.1063/1.3077295.

H. J. Monkhorst, J. D. Pack, Special points for Brillouin zone integration, Phys. Rev. B. 13, 5188–5192 (1976).

Y. Li, J. Chang Ren, R. Zhang, Z. Lin, M. A. Van Hove, Atomic nitrogen chemisorption on graphene with extended line defects, J. Mater. Chem., 22, 21167–21172 (2012). DOI: 10.1039/C2JM35345H.

A. Nakada, K. Ishii, Migration of adatom adsorption on graphene using DFT calculation, Solid State Commun., 151, 13–16 (2011).

DOI: http://dx.doi.org/10.1016/j.ssc.2010.10.036.




DOI: http://dx.doi.org/10.20450/mjcce.2016.1038

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Copyright (c) 2016 Dragana Vasic Anicijevic, Ivana Perovic, Sladjana Maslovara, Snezana Brkovic, Dragana Zugic, Zoran Lausevic, Milica Marceta Kaninski

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