Influence of a high electric field on the interaction of hydrogen with small palladium clusters: DFT studies

Chem. Met. Alloys 4 (2011) 6-12

https://doi.org/10.30970/cma4.0136

Agnieszka TOMASZEWSKA, Zdzisław STĘPIEŃ, Beata BIAŁEK

The effect of an external electric field of 25 V/nm on the interaction of atomic hydrogen with palladium clusters consisting of four and six atoms was investigated using the density-functional theory. The equilibrium geometry found for the systems under investigation is in good agreement with other computational studies carried out for extended systems, however the values obtained for the adsorption energy are overestimated. A comparison with the results obtained for clusters not affected by an external electric field shows that the effect of the field is a decrease of the energy barrier for incorporation of hydrogen into the clusters. The changes of the electronic structure induced by the electric field and the nature of the bonding between H and Pd atoms are analysed in a discussion of the density of states of the systems.

Pd_n (n = 4, 6) clusters. The small circles represent H atoms.

Keywords

Palladium / Hydrogen / DFT calculations