Comparison of theoretical results to experimental findings & reactions:

beyond CO oxidation

Thin oxide films

Ultrathin Al2O

3 film

over a NiAl(110) surface

C & D experimentalSTM, E calculated

G. Kresse et al. Science 308, 1440 (2005)

STM DFT

HOMO

LUMO

MgO

Ag

Au

Au18

/MgO(2L)/Ag

STM Au/MgO/Ag:explanation

X.Lin et al. submitted

O2/Au

2/MgO(3L)/Mo: prediction

AuMgO

O

Negative bias Positive bias

P. Frondelius

C2H

4 conversion to CCH

3 on flat and stepped Pd

To unravel the complex chemistry of small organic molecules on Pd.

C-C bond breaking, C-H bond breaking,C-H bond formation

J. Andersin et al. submitted

Optimized adsorption geometries

Pd(111)

Pd(211)

Optimized transition states

Potential energy diagram

Ea=0.95 eV (exp) calculated barrier 1.25-1.13 eV

Pd versus Ni

R. Vang et al Nat. Mat. 4, 160,(2005)

No competition Competition