Department of Chemistry

Structure and Dynamics at Surfaces The objectives of our work are to provide a detailed understanding at a molecular level of the relationship between surface structure and molecular reactivity, focusing on catalysis. From this understanding, new approaches are being developed to control the rates and selectivity of catalytic reactions, and to design new catalysts.

The backbone to the work takes the form of:

• Developments in pinpointing the precise positions of atoms at surfaces, based on indirect techniques such as infrared absorption and emission spectroscopies, and on quantitative structure determination by LEED
• Direct experimental determinations of adsorption heats, and hence metal-adsorbate bond energies, and surface reaction heats using a unique single-crystal microcalorimeter
• Quantitative experimental studies of dynamics and kinetics of surface bond-making and - breaking processes, including sticking, desorption, diffusion, surface restructuring, and oscillatory and non-oscillatory catalytic reactions
• State-of-the-art ab initio density functional theory simulations of surface processes
• The continuing development of novel instrumental techniques - time-resolved STM, fibre- optic LEED - for surface studies.

Selected Publications

Mechanistic Studies of Hydrocarbon Combustion and Synthesis on Noble Metals, Angew. Chem. Int. Ed., 47 (2008) 5253

Massively cooperative adsorbate-induced surface restructuring and nanocluster formation, Angew. Chem. Int. Ed. , 46 (2007) 700

An unexpected pathway for the catalytic oxidation of methylidyne on Rh{111} as a route to syngas. J. Am. Chem. Soc. , 129 (2007) 1751

The first picosecond in the dissociation of NO on iridium, Phys. Rev. Lett. , 97 (2006) 186105

Origin and activity of oxidized gold in water-gas shift catalysis, Phys. Rev. Lett. , 94 (2005) 196102.

The symmetry and structure of crystalline surfaces, Surf. Sci. Lett. , 585 (2005) L159

Stabilizing CO on Au with NO₂: electronegative species as promoters on coinage metals? Phys. Rev. Lett. , 95 (2005) 266102

The structure of the chiral Pt{531} Surface: a combined LEED and DFT study, J. Phys. Chem. B. , 109 (2005) 22456

Car exhaust catalysis from first principles: selective NO reduction under excess O₂ conditions on Ir, J. Am. Chem. Soc., 126 (2004) 10746

Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO₂ /TiO₂ , Phys. Rev. Lett. , 93 (2004) 156102