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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