The dissociation of SO(2) on Cu(100) and the diffusion of the co-adsorbed decomposition products S and O were investigated using density functional theory-based calculations. Two dissociation pathways were considered: (P1) [Formula: see text] and (P2) [Formula: see text], the difference being in the formation of the intermediate product SO. It is found that P1 is favored kinetically with a total effective dissociation barrier of 0.78 eV compared to P2 which has 1.58 eV. The transition state leading to the formation of O+SO is found to be a result of the weakened interaction between the O of SO and the surface while the transition state for breaking SO is seen to be that of the repulsive nature of co-adsorbed S and O. The co-adsorbed S has a lower diffusion barrier of 0.41 eV compared to O which has a barrier ranging from 0.49 to 0.95 eV.
We investigate the catalytic property of the intermetallic compound Pt 3 Ti by studying the interaction of its (111) surface with hydrogen. Based on density functional theory, we obtain the 2-D PES to estimate the barrier for H 2 dissociation, and the binding energy of H atom at diŠerent sites of the substrate. The observed energetics can be explained in terms of the role played by the Ti atoms in the compound. Our results show that the Ti atoms function as inactive components that dilute the concentration of the active Pt components thus making the compound less active than Pt towards hydrogen.
We investigate electric and magnetic properties of a benzene-iron multiple-decked sandwich chain [Fe(C 6 H 6 )] 1 . By performing first principles calculation based on the density functional theory, we find that the system [Fe(C 6 H 6 )] 1 is stable and has no magnetic moment for which the two succeeding iron atoms are antiferromagnetically arranged. We propose a superexchange interaction mechanism for this antiferromagnetic order.
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