Prof Richard Catlow FRS

Prof Catlow FRS is Dean of the Faculty of Mathematical and Physical Sciences (MAPS) at UCL.

Research Overview

Computational and Structural Studies of Complex Materials

Our work explores the structures, properties and reactivities of complex materials using a combination of computer modelling and experimental techniques. Materials at present under investigation include catalysts - both microporous zeolitic and aluminophosphate systems and metal oxides - electronic ceramics, minerals, fast ion conductors and molecular materials. Our computational studies develop and apply both forcefield and quantum mechanical techniques; while the focus of our experimental work is structure determination using diffraction and X-ray spectroscopic techniques employing both laboratory and synchrotron radiation sources. Neutron scattering techniques are also used where appropriate.

Current themes and systems are:

Micro and mesoporous catalysts including zeolites and aluminophosphates where we are investigating by both experiment and computer modelling first, the structures of these complex materials (and the way in which they are modified by, for example, transition metals); secondly the sorption and diffusion of organic molecules (of direct relevance to the applications of these materials in both gas separation and catalysis); and thirdly, and most challengingly, the mechanism of catalytic reaction of molecules docked at active sites. Recent work is also probing the nature of the interaction between microporous hosts and the templating organic species used in their synthesis.

Electronic ceramics where current projects include the study of ceramic superconductors and semiconductors and sensing materials. Both simulations and synchrotron radiation techniques are used to determine the bulk and surface structures of these materials, especially the crucial question of local structure around impurities and defects. The study of the relationship between structural and electronic properties is a key component of our work in this field.

Silicate minerals where, in collaboration with the Geology Department at UCL , we are using computer modelling techniques to probe the structures and properties of minerals, especially those present in the earth's mantle. The ability of computer modelling techniques to predict reliably the behaviour of these materials under extreme conditions of temperature and pressure is clearly of great value.

Superionic conductors, where we study the structures and ionic migration mechanisms in these remarkable solids with liquid like ionic mobilities. Current work is concentrating first on oxygen and proton conductors, especially for materials used in solid oxide fuel cells; secondly we are investigating by simulation techniques the properties of ionically conducting polymers which are increasingly attractive candidates for electrolytes in high energy density batteries.

This work uses state-of-the-art local and national computing facilities, while our synchrotron radiation studies use the sources at both Daresbury and Grenoble. Our research programme is supported by both research councils and several industries.