Abstract
Understanding the interaction of organic molecule on metal surfaces is essential for a wide range of technological applications. Adsorption of nitrobenzene (NB) on Pd (1 1 1) surface in different positions was investigated with the periodic density functional theory (DFT) calculation. The most favorable adsorption configuration energetically was a parallel configuration that nitrogen located on top of Pd atom with −0.303 eV. In these weakly adsorption, choice of proper exchange-correlation is critical. VdW-C09 functional with −2.46 eV had the most adsorption energy. Some bimetallic surfaces like V/Pd (1 1 1), Fe/Pd (1 1 1), Ni/Pd (1 1 1), Pt/Pd (1 1 1) and Zn/Pd (1 1 1) were investigated in magnetic property and d-band model as well as geometry and energy to find the appropriate surface. The position of d-band center in the vicinity of Fermi energy represented more active bimetallic surfaces. PDOS, work function and charge transfer of the system were studied before and after adsorption of NB on the most appropriate surface (Fe/Pd (1 1 1)). Adsorption of nitrobenzene causes a decrease in work function of the surface and an increment of charge in the interface region.
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