Inyestigafion of H2 Adsorption on Grapheme by DFT Methods
الموضوعات : Journal of Physical & Theoretical Chemistry
S. Shojaee
1
(-)
F. Naderi
2
(-)
H. Yamoula
3
(-)
M. Monajjemi
4
(-)
الکلمات المفتاحية: Grapbene, Adsorption, Hydrogen' OFT,
ملخص المقالة :
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
