Mira Todorova

The Pd(100)-(root 5 x root 5)R27 degrees-O surface oxide revisited

Combining high-resolution core-level spectroscopy, scanning tunneling microscopy and density-functional theory calculations we reanalyze the Pd(100)-(root5 x root5)R27degrees-O surface oxide phase. We find that the prevalent structural model, a rumpled PdO(001) film suggested by previous low energy electron diffraction (LEED) work [Surf. Sci. 494 (2001) L799], is incompatible with all three employed methods. Instead, we suggest the two-dimensional film to consist of a strained PdO(101) layer on top of Pd(100). LEED intensity calculations show that this model is compatible with the experimental data of Saidy et al

Density-functional theory study of the initial oxygen incorporation in Pd(111)

Pd(111) has recently been shown to exhibit a propensity to form a subnanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of this finding, we study the initial oxygen incorporation into the Pd(111) surface using density-functional theory. We find that oxygen incorporation into the sub-surface region starts at essentially the same coverage as formation of the surface oxide. This implies that the role of sub-surface oxygen should be considered as that of a metastable precursor in the oxidation process of the surface. The mechanisms found to play a role towards the ensuing stabilization of an ordered oxidic structure with a mixed on-surface/sub-surface site occupation follow a clear trend over the late

The Pd(100)–(5×5)R27°-O surface oxide revisited

4d

Corrosion control: general discussion.

transition metal series, as seen by comparing our data to previously published studies concerned with oxide formation at the basal surface of Ru, Rh, and Ag. The formation of a linearly aligned

Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces

\mathrm{O}\ensuremath{-}\mathrm{TM}\ensuremath{-}\mathrm{O}

The Pd(100)-(√5 x √5)R27º-O surface oxide revisited

trilayered structure

The Pd()–R27°-O surface oxide revisited

(\mathrm{TM}=\mathrm{Ru},\mathrm{Rh},\mathrm{Pd},\mathrm{Ag})

Thermodynamic stability and structure of copper oxide surfaces : A first-principles investigation

, together with an efficient coupling to the underlying substrate seem to be key ingredients in this respect.

Oxygen adsorption and stability of surface oxides on Cu ( 111 ) : A first-principles investigation

Combining high-resolution core-level spectroscopy, scanning tunneling microscopy and density-functional theory calculations we reanalyze the Pd(100)-(root5 x root5)R27degrees-O surface oxide phase. We find that the prevalent structural model, a rumpled PdO(001) film suggested by previous low energy electron diffraction (LEED) work [Surf. Sci. 494 (2001) L799], is incompatible with all three employed methods. Instead, we suggest the two-dimensional film to consist of a strained PdO(101) layer on top of Pd(100). LEED intensity calculations show that this model is compatible with the experimental data of Saidy et al

Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures

[Cook, Angus; Davenport, Alison] Univ Birmingham, Birmingham B15 2TT, W Midlands, England. [Frankel, Gerald] Ohio State Univ, Columbus, OH 43210 USA. [Hughes, Trevor] Schlumberger Gould Res, Cambridge, England. [Gibbon, Simon] AkzoNobel RDI Marcus, Philippe] CNRS Chim ParisTech, Paris, France. [Lyth, Stephen] Kyushu Univ, Fukuoka 812, Japan. [Shoesmith, David; Wren, Clara] Western Univ, London, ON, Canada. [Wharton, Julian] Univ Southampton, Southampton SO9 5NH, Hants, England. [Hunt, Gregory] Lubrizol, Wickliffe, OH USA. [Lyon, Stuart; Lindsay, Rob; Morsch, Suzanne] Univ Manchester, Manchester M13 9PL, Lancs, England. [Majchrowski, Tom] Natl Nucl Lab, Workington, Cumbria, England. [Williams, Geraint] Swansea Univ, Swansea, W Glam, Wales. [Oller, Beatriz Rico; Nixon, Sonja] Airbus Grp Innovat, Ottobrunn, Germany. [Todorova, Mira] Max Planck Inst Eisenforsch GmbH, Dusseldorf, Germany. [Cheng, Su-Ting] Max Planck Inst Iron Res, Dusseldorf, Germany. [Scully, John] Univ Virginia, Charlottesville, VA 22903 USA. [Wilson, Ann] Univ W Indies, St Augustine, Trinid & Tobago. [Renner, Frank] Hasselt Univ, Inst Mat Res IMO, B-3590 Diepenbeek, Belgium. [Taylor, Christopher] DNV GL, Katy, TX USA. [Taylor, Christopher] Ohio State Univ, Columbus, OH 43210 USA. [Habazaki, Hiroki] Hokkaido Univ, Sapporo, Hokkaido 060, Japan. [Michaelides, Angelos] UCL, London, England. [Visser, Peter] Delft Univ Technol, NL-2600 AA Delft, Netherlands. [Kyhl, Line] Aarhus Univ, DK-8000 Aarhus C, Denmark. [Kokalj, Anton] Jozef Stefan Inst, Ljubljana, Slovenia.