Abstract
By using ab-initio calculations based on the density functional theory, we systematically studied the adsorption and the diffusion properties of Ni and Pd (XM) atoms on hydroxylated MgO(001) [MgOhdr(001)] surfaces. The energetics of adsorption, binding, and diffusion are presented and compared with those of XM atoms on clean MgO(001). The calculated energetics showed considerably enhanced adsorption of XM on MgOhdr(001) compared to that on MgO(001). The stronger binding of XM and OH on MgO(001) indicated the favorable formation of XMOH complexes instead of XM dimers on the surface. In the case of surface diffusion, XMOH on MgO(001) was observed to diffuse via a hopping process over the surface hollow sites. The diffusion of XMOH on MgO(001) was slightly faster than that of XM atoms. Compared to the surface diffusion of PtOH on MgO(001), the surface diffusion energy barriers were in the following order, PtOH (0.89 eV) > NiOH (0.71 eV) > PdOH (0.43 eV). Therefore, the surface dynamics of Ni, Pd, and Pt on MgOhdr(001) driven thermally at temperatures relevant to the catalytic activities of metal clusters are expected to be different. The electronic structures and the charge states of XMOH on MgO(001) were analyzed further and compared with those of XM on MgO(001).
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