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Details of Grant 

EPSRC Reference: EP/J015571/1
Title: Development of a microscopic gas diffusion-reaction model for a H2 producing biocatalyst
Principal Investigator: Blumberger, Professor J
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Physics and Astronomy
Organisation: UCL
Scheme: Standard Research
Starts: 03 September 2012 Ends: 02 September 2014 Value (£): 171,251
EPSRC Research Topic Classifications:
Catalysis & Applied Catalysis Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:
Panel DatePanel NameOutcome
08 Feb 2012 EPSRC Physical Sciences Chemistry - February 2012 Announced
Summary on Grant Application Form
Providing the technology for production of renewable energy is one of the grand

challenges of this century. There are alternatives to oil, gas and nuclear such as

water, wind and solar power. Of those, the latter is a virtually unlimited power source

and we think that every effort should be undertaken to try to harvest the power

of the sun. This is not an easy task because light energy needs to

be converted into a form of energy that can be stored and supplied

on demand. A convenient storage medium are molecules comprised of atoms

that are held together by energy-rich covalent bonds. Indeed, over millions of years

nature has stored sun light in form of organic molecules (fossil fuels) via natural

photosynthesis. A carbon-free alternative storage medium is molecular hydrogen with

the added advantage that the energy density that can be stored with hydrogen

is significantly larger than for fossil fuels. Thus, molecular hydrogen is envisaged as one of

the primary energy carriers of the future. One of the grand challenges for scientists

is to find or design a cheap catalyst that allows for efficient production of hydrogen from

sunlight and a source for hydrogen atoms, ideally water.

Clearly, one of the most sustainable approaches to hydrogen production is

photocatalytic water oxidation, although this process requires efficient catalysts.

Their design is by no means trivial and can probably be considered as the holy grail

of contemporary material science. A viable alternative that we investigate here

is to exploit biological molecules (hydrogenases) that can be found in microbes

such as green algae and cyanobacteria capable of photosynthetic water splitting.

Pilot plants of H2 producing organisms exist, but there are major barriers that must

be overcome to bring the process to commercial viability. The most important one that

needs to be addressed is the high sensitivity of the organism's hydrogenase to

molecular oxygen. Evolved under anaerobic conditions, the biomolecule gets inhibited or

damaged upon exposure of the oxygen that is around us in the atmosphere.

There is evidence that hydrogenases may be modified so as to render the molecule

less sensitive to oxygen. In order to facilitate this optimization process we propose

here to investigate theoretically the primary events of the oxidative damage, that is diffusion

and binding of oxygen molecules to the active site of hydrogenases, by developing

novel molecular simulation methods. The simulations will help to understand and

interpret recent experimental measurements on a molecular level. For example,

they will allow us to understand which pathways oxygen molecules take before they

damage the active site and how fast this process occurs. The microscopic information

gained from simulation will be vital for the suggestion of modifications (mutations)

of hydrogenase that aim to restrict the access and the binding of molecular oxygen

while leaving the catalytic power for hydrogen production unchanged. The effects

of the suggested mutations will be predicted by our simulations and tested in vitro

by an experimental colleague.

The long term goal of this project is to obtain a hydrogenase mutant with

significantly increased aerotolerance, which can be used for hydrogen production

on a technological scale. This would have a tremendous socio-economic impact

as the hydrogen industry is likely to take a prominent position on the

future energy market.

Key Findings
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