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Atomistic processes of Ni and Pd atoms on MgO(001) surfaces with surface-functional hydroxyl groups: Ab-initio calculations

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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 (X M) atoms on hydroxylated MgO(001) [MgOhdr(001)] surfaces. The energetics of adsorption, binding, and diffusion are presented and compared with those of X M atoms on clean MgO(001). The calculated energetics showed considerably enhanced adsorption of X M on MgOhdr(001) compared to that on MgO(001). The stronger binding of X M and OH on MgO(001) indicated the favorable formation of X MOH complexes instead of X M dimers on the surface. In the case of surface diffusion, X MOH on MgO(001) was observed to diffuse via a hopping process over the surface hollow sites. The diffusion of X MOH on MgO(001) was slightly faster than that of X M 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 X MOH on MgO(001) were analyzed further and compared with those of X M on MgO(001).

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  1. Department of Physics, University of Seoul, Seoul, 130-743, Korea

    Junjin Jeon & Byung Deok Yu

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  1. Junjin Jeon
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  2. Byung Deok Yu
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Correspondence to Byung Deok Yu.

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Jeon, J., Yu, B.D. Atomistic processes of Ni and Pd atoms on MgO(001) surfaces with surface-functional hydroxyl groups: Ab-initio calculations. Journal of the Korean Physical Society 64, 554–560 (2014). https://doi.org/10.3938/jkps.64.554

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