Details of Grant 

EPSRC Reference:	EP/F026145/1
Title:	An ab initio path integral treatment of hydrogenation reactions at metal surfaces
Principal Investigator:	Michaelides, Professor A
Other Investigators:	Gillan, Professor M Alfe, Professor D
Researcher Co-Investigators:
Project Partners:
Department:	London Centre for Nanotechnology
Organisation:	UCL
Scheme:	Standard Research
Starts:	01 April 2008	Ends:	31 March 2011	Value (£):	300,610
EPSRC Research Topic Classifications:	Catalysis & Applied Catalysis Surfaces & Interfaces
EPSRC Industrial Sector Classifications:	Chemicals
Related Grants:
Panel History:	Panel Date Panel Name Outcome 10 Oct 2007 Chemistry Prioritisation Panel (Science) Announced
Summary on Grant Application Form
The making and breaking of bonds involving hydrogen atoms at metal surfaces is the bread and butter of heterogeneous catalysis. Water formation from its elements, for example, proceeds through the cleavage of the H-H bond in the H2 molecule followed by subsequent hydrogenation reactions of atomic oxygen and hydroxyl to yield water. The role quantum nuclear effects - such as tunnelling and quantum delocalization - play in determining the mechanisms and rates of these processes remains largely unexplored. This is true despite knowledge that the quantum nuclear effects of hydrogen can be significant at room temperature and below and despite the growing economic and environmental needs to better understand and exploit catalysis at increasingly low temperatures. Here we plan to make a start at addressing this situation with state-of-the-art first principles electronic structure approaches. Specifically ab initio path integral techniques will be developed and applied to rigorously explore the role quantum nuclear effects play in elementary diffusion processes and reaction events involving hydrogen at metal surfaces, culminating in the fully quantum ab initio treatment of the water formation reaction on Pt. This is a highly adventurous yet feasible project. The methodological developments proposed here require the involvement of a post-doc, which is requested for the three year lifetime of the project. Likewise this project will rely heavily on the UK's next generation terascale high performance computing facility (HECToR), and, indeed, only now with the imminent installation of HECToR does this highly computationally demanding project become feasible in the UK.
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