Dr Ben Slater

Research Overview

Our research focuses on determining the structure of crystalline materials, both the internal structure, including atomic scale defects and external surface and interface structures. We use modelling approaches to help understand why materials crystallise into particular phases and how they grow, so that we can predict and control the structure, form and function of materials. Additionally, a variety of modelling techniques are used to probe the link between structure and properties, such as catalytic activity. Parallel computers play a key role in our research process, enabling us to model complex materials at the atomic level using for example, density functional techniques.

There are two principal families of materials that we are mainly investigating

1) Nanoporous materials

Zeolites, aluminosilicate framework materials, have widespread usage in technological applications, particularly in the petrochemical area where they are used to filter isomers and as catalysts in methanol to gas conversion for example. We are working to try and understand the fundamental mechanisms by which these materials assemble and to better characterise surface membrane structures and properties. Ab-initio methods are used to model germinal stages of crystal growth where small oligomeric species polymerise and dissolve in a delicate nucleation process. Electronic structure and pair potential approaches are used to understand the reaction of solution species at the growing crystal face and the influence of structure directing agents on rate of growth. More recently we are focused on the internal and external structure of Metal Organic Framework materials.

2) Water ices

Water ice is the most plentiful mineral on earth yet its bulk and surface structure under atmospheric conditions is not especially well characterised. The surface of ice phases in the upper atmosphere and beyond our planet plays a crucial role in catalytic production of ozone destroying radicals and amino acids respectively but the mechanism by which these processes occur remains elusive. The phenomenon of proton ordering and disordering is important in understanding the structure of 15 known ice phases and hence their surface structures, and is investigated in our group principally with plane wave, localised orbital and combination plane wave/local orbital electronic structure methods.

Selected publications:

  1. Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIc, Z. Raza, D. Alfe, C. G. Salzmann, J. Klimes,A. Michaelides, B. Slater, Physical Chemistry Chemical Physics 2011, 13, 19788-19795
  2. Large variation of vacancy formation energies in the surface of crystalline ice, M. B. Watkins, D. Pan, E. G. Wang, A. Michaelides, J. VandeVondele, B. Slater, Nature Materials, 2011, 10, 794-798
  3. Modular and predictable assembly of porous organic molecular crystals.  J.T.A. Jones,T. Hasell, X. Wu, J. Bacsa, K.E. Jelfs, M. Schmidtmann, S.Y. Chong, D.J. Adams, A.Trewin, F. Schiffman, F. Cora, B. Slater, A. Steiner, G. M. Day, A. I. Cooper.  Nature 2011, 474, 367–371
  4. Point defects at the ice (0001) surface.  M. Watkins, J. VandeVondele, B. Slater. Proc. of the National Academy of Sciences of the United States of America 2010, 107, 12429–12434
  5. Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)  A. M. Walker, B. Civalleri, B. Slater, C. Mellot-Draznieks, F. Cora, C. M. Zicovich-Wilson, G. Roman-Perez, J. M. Soler, J. D. Gale. Angewandte Chemie-International Edition 2010, 49, 7501–7503
  6. Structural Characterization of Interlayer Expanded Zeolite Prepared From Ferrierite Lamellar Precursor, J.F. Ruan, P. Wu, B. Slater, Z.L. Zhao, L.L. Wu, O. Terasaki Chemistry of Materials 2009, 21, 2904-2911
  7. Insights into the crystal growth mechanisms of zeolites from combined experimental imaging and theoretical studies. B. Slater, T. Ohsuna, Z. Liu, O. Terasaki, Faraday Discussions 2007, 136, 125-141
  8. Tribello, G. A.; Slater, B.; Salzmann, C. G., A blind structure prediction of ice XIV. Journal of the American Chemical Society 2006, 128, (39), 12594-12595.