Skip to main content Accessibility help
×
Home

Chemical stability of epoxy functionalizations of graphene: A density functional theory study

  • Si Zhou (a1) (a2) and Angelo Bongiorno (a1)

Abstract

Density functional theory and statistical calculations are combined to address the chemical stability and structure of epoxy functionalizations of single-layer graphene. Our computations show that at oxidation levels of O:C<0.5, the Gibbs free energy of formation per epoxide amounts to about 0.6 eV, and the structure of the epoxy functionalizations presents local order and long-range disorder. The positive energy value indicates that in air at p=1 bar and room temperature, epoxy functionalizations of graphene are unstable and prone to spontaneous reduction. Our calculations show also that formation and release of O2 is a slow process whose kinetics is controlled by large energy barriers, the formation of very stable intermediate species, and unlikely electronic transitions.

Copyright

References

Hide All
[1] Brodie, B., Ann. Chim. Phys. 45, 351 (1855).
[2] Park, S. and Ruoff, R. S., Nat. Nanotechnol. 4, 217 (2009).
[3] Hummers, W. S. and Offeman, R. E., J. Am. Chem. Soc. 80, 1339 (1958).
[4] Stankovich, S., Dikin, D. A., Piner, R. D., Kohlhaas, K. A., Kleinhammes, A., Jia, Y., Wu, Y., Nguyen, S. T., and Ruoff, R. S., Carbon 45, 1558 (2007).
[5] Hossain, M. Z., Johns, J. E., Bevan, K. H., Karmel, H. J., Liang, Y. T., Yoshimoto, S., Mukai, K., Koitaya, T., Yoshinobu, J., Kawai, M., Lear, A. M., Kesmodel, L. L., Tait, S. L., and Hersam, M. C., Nature Chem. 4, 305 (2012).
[6] Kim, S., Zhou, S., Hu, Y., Acik, M., Chabal, Y., Berger, C., de Heer, W., Bongiorno, A., and Riedo, E., Nature Mat. 11, 544 (2012).
[7] Boukhvalov, D. and Katsnelson, M., J. Am. Chem. Soc. 130, 10697 (2008).
[8] Yan, J.-A. and Chou, M. Y., Phys. Rev. B 82, 125403 (2010).
[9] Johari, P. and Shenoy, V., ACS Nano 5, 7640 (2011).
[10] Paci, J. T., Belytschko, T., and Schatz, G. C., J. Phys. Chem. C 111, 18099 (2007).
[11] Giannozzi, P. et al. ., J. Phys.: Condens. Matter 21, 395502 (2009).
[12] Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).
[13] Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).
[14] Bagri, A., Mattevi, C., Acik, M., Chabal, Y. J., Chhowalla, M., and Shenoy, V. B., Nature Chem. 2, 581 (2010).
[15] Zener, C., Proc. R. Soc. Lond. A 137, 696 (1932).
[16] Orellana, W., da Silva, A. J. R., and Fazzio, A., Phys. Rev. Lett. 90, 016103 (2003).
[17] Stull, D. R. and Prophet, H., JANAF Thermochemical Tables (U.S. National Bureau of Standards, Washington, D.C., ADDRESS, 1971).

Keywords

Chemical stability of epoxy functionalizations of graphene: A density functional theory study

  • Si Zhou (a1) (a2) and Angelo Bongiorno (a1)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed