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Journal Article

Tuning the Surface Chemistry of Pd by Atomic C and H: A Microscopic Picture


Ludwig,  Wiebke
Chemical Physics, Fritz Haber Institute, Max Planck Society;

Schauermann,  Swetlana
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Aleksandrov, H. A., Viñes, F., Ludwig, W., Schauermann, S., & Neyman, K. M. (2013). Tuning the Surface Chemistry of Pd by Atomic C and H: A Microscopic Picture. Chemistry-a European Journal, 19(4), 1335-1345. doi:10.1002/chem.201201106.

Cite as:
Palladium is crucial for industry-related applications such as heterogeneous catalysis, energy production, and hydrogen technologies. In many processes, atomic H and C species are proposed to be present in the surface/near-surface area of Pd, thus noticeably affecting its chemical activity. This study provides a detail and unified view on the interactions of the H and C species with Pd nanoparticles (NPs), which is indispensable for insight into their catalytic properties. Density functional calculations of the interplay of C and H atoms at various concentrations and sites on suitable Pd NPs have been performed, accompanied by catalysis-relevant experiments on oxide-supported bare and C-modified Pd NPs. It is shown that on a Pd79 NP a subsurface C atom destabilizes nearby atoms H at low coverage. Our experiments confirm that H atoms bind more weakly on C-containing Pd NPs than on C-free NPs. Various factors related to the presence of both H and C atoms on a Pd79surface, which may influence the penetration of H atoms from the surface into the subsurface area, have been investigated. Carbon atoms facilitate the subsurface penetration of atomic H both thermodynamically and kinetically when the surface is densely covered by H atoms. Moreover, subsurface H atoms are also energetically favored, even in the absence of C atoms, when several facets of the NP are covered by H atoms