On the thermodynamic stability of PdO surfaces

Abstract

As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the concept of first-principles atomistic thermodynamics we analyze the composition, structure and stability of these PdO orientations in equilibrium with an arbitrary oxygen environment. Within the studied subset of 1 x 1 geometries the polar PdO-terminated PdO(100) orientation turns out to be surprisingly stable over the whole range of experimentally accessible gas phase conditions. Setting up a constrained Wulff construction within the compiled data set, this PdO(100)-PdO facet correspondingly dominates the obtained polyhedron by far. The real PdO crystallite shape will however likely be affected by surface reconstructions, which are not covered by the present study.

arXiv comment8 pages including 5 figures, related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

References in corpus (5)

• Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
• The hematite (alpha-Fe_2 O_3) (0001) surface: evidence for domains of distinct chemistry
• Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO2
• First-principles, atomistic thermodynamics for oxidation catalysis
• Effect of a humid environment on the surface structure of RuO2(110)

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• Dissociative adsorption of methane on surface oxide structures of Pd-Pt alloys