Inyestigafion of H2 Adsorption on Grapheme by DFT Methods

Subject Areas : Journal of Physical & Theoretical Chemistry

S. Shojaee ¹ (-)
F. Naderi ² (-)
H. Yamoula ³ (-)
M. Monajjemi ⁴ (-)

Received: 2015-05-30 Accepted : 2015-05-30 Published : 2010-05-01

Keywords: Grapbene, Adsorption, Hydrogen' OFT,

Abstract :

We optimized the geometries of the graphene and graphene with hydrogen using PW91VWN, PWCIPL,MPWLYP, G96LYP, G96141.0-210.6-310, 6-31G*Ievels of theory and compared our results with each other.We present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 A Also wecalculateed vibrational frequencies at the same levels. All thenned)mamic parameters of including AG, H. ASwere calculated

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Inyestigafion of H2 Adsorption on Grapheme by DFT Methods