فهرست نشریات علمی دسترسی آزاد ایران

In the present study we search potential of Pt-decorated graphene (PtG) as a new nanostructure adsorbent for nitrous oxide (N 2 O) using density functional theory (DFT). After fully relaxation of different possible orientations of N 2 O-PtG complex, we distinguished two optimized configurations for this system; 1- terminal N-side of gas is oriented towards Pt so that the molecule axis is perpendicular to the surface (P1), and 2- O-side of the molecule is closing to Pt while the axis of molecule has an angular configuration to the surface (P2). Our results showed high adsorption of N 2 O on PtG, however there is a significant difference between the value of adsorption for P1 compared to that for P2 (-113.6 (-88.7 BSSE) vs. -41.2 (-32.0 BSSE) kJ mol -1 ). Results of the charge analyses reveled interesting net charge transfer; the direction of charge is from N 2 O to PtG for P1 configuration and the reverse is found for P2.