Ethanol Upgrading Catalysis for Advanced Biofuels - A Combined Computational Experimental Study

The Wass group have developed several catalysts that are highly effective in upgrading (bio)ethanol or methanol/ethanol mixtures to butanols, which are valuable advanced biofuels (see references 1 and 2). Despite significant advances in this field, there are still several critical unanswered questions: (1) What is the origin of the high selectivity of our catalysts? (2) Why do structurally very similar catalysts sometimes make ethyl acetate instead of butanols? (3) Why do some catalysts make 2-butanol rather than 1- butanol? (4) Why is Ru the best metal for this? Can we develop catalysts on cheaper first row metals? Answering these questions is of fundamental scientific interest as well as being crucial for the development of this technology. Increasingly, computational methods are used hand-in-hand with experiment to determine mechanism and design catalysts, and this project will use this powerful combination to address these questions. Taking the question of first row catalysts as an example; we have screened many iron catalysts with various bidentate ligands similar to those successful on ruthenium - all have failed. Clearly a more sophisticated approach is needed and the ability to understand the key mechanistic steps in the ruthenium-catalysed reaction by computation (backed up with experimental verification) will instruct us in catalysts design.

Catalysis is crucially important to the UK economy, with products and services reliant on catalytic processes amounting to 21% of GDP and 15% of all exports. The UK is scientifically strong and internationally recognised in the field, but the science base is fragmented and becoming increasingly specialised. The EPSRC Centre for Doctoral Training in Catalysis will overcome these problems by acting as beacon for excellent postgraduate training in Catalysis and Reaction Engineering with a programme that will develop an advanced knowledge base of traditional and emerging catalysis disciplines, understanding of industry and global contexts, and research and professional skills tailored to the needs of the catalysis researcher.

Although the chemical sector is an immensely successful and important part of the overall UK economy, this sector is not the only end-user of catalysis. Through its training and its research portfolio the Centre will, therefore, impact on a broad range of technologies, processes and markets. It will:
(a) provide UK industry with the underpinning science and the personnel from which to develop and commercially leverage innovative future technologies for the global marketplace;
(b) allow the UK to maintain its position as a world leader in the high-technology area of catalysis and reactor engineering;
(c) consolidate and establish the UK as the centre for catalysis expertise.

Likewise, society will benefit from the human and intellectual resource that the Centre will supply. The skills and technologies that will be developed within the Centre will be highly applicable to the fields of sustainable manufacture, efficient and clean energy generation, and the protection of the environment through the clean-up of air and water - allowing some of the biggest societal challenges to be addressed.