Figure 5: Density functional theory study of Pd-intB system. | Nature Communications

Figure 5: Density functional theory study of Pd-intB system.

From: Interstitial modification of palladium nanoparticles with boron atoms as a green catalyst for selective hydrogenation

Figure 5

(a) Density of states diagram of pure Pd (upper part of panel); d-states of Pd with frozen displacement (cyan); d-states of Pd with intB (blue); p-states of B in Pd (red); s-states of B in Pd (green; lower part of panel); (b) an electron density difference isosurface plot showing local electron richer (light blue) and poorer regions (yellow) of Pd atoms (blue) with intB atoms (pink) due to states-mixing (−'ve/+'ve density units=±0.05 electron per angstrom cube); (c) potential energy profile of 3-hexyn-1-ol adsorbed on a (2x4)-Pd(111) unit cells of 3-atomic layers on clean Pd and Pd-intB and (d) isosurface of isolated molecular Highest Occupied Molecular Orbital/Lowest Unoccupied Molecular Orbital (HOMO/LUMO) (blue/yellow, respectively) superimposed on the adsorbate/surface structure (units=0.3 electron per angstrom cube).

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