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2016 | 129 | 1a | A-142-A-144
Article title

First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene

Content
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Languages of publication
EN
Abstracts
EN
We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH₃ is found to be stably physisorbed or chemisorbed at 300 K.
Keywords
EN
Year
Volume
129
Issue
1a
Pages
A-142-A-144
Physical description
Dates
published
2016-01
References
  • [1] CPMD, http://www.cpmd.org/, Copyright IBM Corp 1990-2008, Copyright MPI für Festkörperforschung, Stuttgart 1997-2001
  • [2] A.D. Becke, Phys. Rev. A 38, 3098 (1988), doi: 10.1103/PhysRevA.38.3098
  • [3] C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988), doi: 10.1103/PhysRevB.37.785
  • [4] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992), doi: 10.1103/PhysRevB.46.6671
  • [5] Y. Zhang, W. Yang, Phys. Rev. Lett. 80, 890 (1998), doi: 10.1103/PhysRevLett.80.890
  • [6] J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981), doi: 10.1103/PhysRevB.23.5048
  • [7] S. Grimme, J. Comp. Chem. 27, 1787 (2006), doi: 10.1002/jcc.20495
  • [8] S. Nosé, J. Chem. Phys. 81, 511 (1984), doi: 10.1063/1.447334
  • [9] W.G. Hoover, Phys. Rev. A 31, 1695 (1985), doi: 10.1103/PhysRevA.31.1695
  • [10] C.E. Housecroft et al., Inorganic Chemistry, 2nd ed., Prentice Hall, 2008
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n1a36kz
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