We present density functional theory (DFT) calculations for the heterodiffusion and adsorption for Ag, Au and Cu adatoms on the Pt(110)(1 × 1) (1 × 2) and (1 × 3) surfaces. The adsorption energy shows an important variation as function of the reconstruction order for Pt/Pt and Au/Pt systems, while the adsorption energy varies slightly for Cu/Pt and Ag/Pt. Likewise, the activation energy is examined for different systems and geometries and the highest barrier was found for Pt adatom diffusion. In addition, the estimated diffusion barriers are found to be influenced by reconstruction order for all systems under consideration but with different magnitudes of variation as function of reconstruction order for each system. Indeed, we found that the activation energy varies as function of the reconstruction order but the magnitude of variation is important for Pt/Pt and Cu/Pt systems, whereas the diffusion barrier for Ag/Pt and Au/Pt systems has a slight dependence on the reconstruction order. The analysis of the adatom relaxation with its neighbor atoms as well as the variation of the bond length was provided to more deeply explain the observed trends for each system. The general trend of activation energies for these systems is consistent with available experimental and theoretical data.
Adsorption and diffusion of Pt, Cu, Ag and Au on missing row reconstructed Pt(110) surfaces: An ab initio investigation
Ferrando R.;
2019-01-01
Abstract
We present density functional theory (DFT) calculations for the heterodiffusion and adsorption for Ag, Au and Cu adatoms on the Pt(110)(1 × 1) (1 × 2) and (1 × 3) surfaces. The adsorption energy shows an important variation as function of the reconstruction order for Pt/Pt and Au/Pt systems, while the adsorption energy varies slightly for Cu/Pt and Ag/Pt. Likewise, the activation energy is examined for different systems and geometries and the highest barrier was found for Pt adatom diffusion. In addition, the estimated diffusion barriers are found to be influenced by reconstruction order for all systems under consideration but with different magnitudes of variation as function of reconstruction order for each system. Indeed, we found that the activation energy varies as function of the reconstruction order but the magnitude of variation is important for Pt/Pt and Cu/Pt systems, whereas the diffusion barrier for Ag/Pt and Au/Pt systems has a slight dependence on the reconstruction order. The analysis of the adatom relaxation with its neighbor atoms as well as the variation of the bond length was provided to more deeply explain the observed trends for each system. The general trend of activation energies for these systems is consistent with available experimental and theoretical data.
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