سال انتشار: ۱۳۹۰

محل انتشار: اولین همایش ملی نانومواد و نانو تکنولوژی

تعداد صفحات: ۶

نویسنده(ها):

A Khosravi – Department of Mechanical Engineering, Semnan University, Semnan, Iran
A Fereidoon – Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
M. D. Ganji –

چکیده:

In this work, the decoration of a graphene sheet with Pt is considered as a hydrogen storage material by means of density functional theory calculations. Various active sites were considered for H2 adsorptionon the pristine graphene sheet. After full structural relaxation of the considered systems it was found that H2 molecule physisorbed on the hollowsite of the C ring of graphene surface. However H2 adsorption capability ofPt attached graphene found to be significantly enhanced. The calculatedadsorption energy for two considered systems are -0.12 and -2.46 eV, respectively. ab initio MD simulation carried out at room temperature indicate that after 130 fs, H2 molecule adsorbed on the Pt atom then dissociated to two H atoms which indicate that this material might be a superior media for hydrogen adsorption in fuel cell application