Title:

Hydrogen chemisorption on palladium surface in a high electric field

Group publication title:

Optica Applicata

Creator:

Tomaszewska, Agnieszka ; Stępień, Zdzisław M.

Contributor:

Gaj, Miron. Redakcja ; Wilk, Ireneusz. Redakcja

Subject and Keywords:

optyka ; ab initio calculations ; metal hydrides ; hydrogen chemisorption

Description:

Optica Applicata, Vol. 35, 2005, nr 3, s. 375-383

Abstrakt:

Interaction of hydrogen with palladium surface in the presence of high electric field leads to the formation of complexes, which have been recorded as PdHx+ (x = 1, 2, 3, 4). In the present work, quantum chemical calculations with Becke’s three parameter hybrid functional using the LYP correlation functional (B3LYP) for hydrogen interaction with both single palladium atom and four- or six-atom clusters (such us tetra- and octahedral voids) have been performed. The binding energies, ionization potentials and free-space dipole moments for PdHx (x = 1, 2, 3, 4) molecules have been determined and the “critical” field values, characteristic of palladium hydrides field dissociation have been determined. The model of hydrogen adsorption in the threefold hollow site on the surface together with a subsurface interstitial chemisorption has been discussed. It has been found that hydrogen is bound more strongly in the tetrahedral void than in the octahedral one.

Publisher:

Oficyna Wydawnicza Politechniki Wrocławskiej

Place of publication:

Wrocław

Date:

2005

Resource Type:

artykuł

Source:

<sygn. PWr A3481II> ; click here to follow the link ; click here to follow the link

Language:

eng

Relation:

Optica Applicata ; Optica Applicata, Vol. 35, 2005 ; Optica Applicata, Vol. 35, 2005, nr 3 ; Politechnika Wrocławska. Wydział Podstawowych Problemów Techniki

Rights:

Wszystkie prawa zastrzeżone (Copyright)

Access Rights:

Dla wszystkich w zakresie dozwolonego użytku

Location:

Politechnika Wrocławska