Stefan T. Bromley

Stefan T. Bromley

Universitat de Barcelona

Engineering Sciences

Stefan Bromley (1971) heads the Nanoclusters and Nanostructured Materials group at the Institute of Theoretical and Computational Chemistry at the University of Barcelona (IQTC-UB). He obtained his PhD in Computational Physics (University of Southampton, UK) in 1997 and has held research posts in the UK (Postdoctoral fellow, Royal Institution), the Netherlands (Associate Professor, Delft University of Technology) and Spain (Ramón y Cajal fellow, UB). He has published >160 WoS-listed articles and 8 book chapters, which have received >5000 citations (h-index = 35). He has given many invited talks about his work at international conferences and academic institutions and has edited two books on the theme of computational modelling of nanomaterials and nanoparticles.

Research interests

With the constant technological drive for device miniaturisation, materials are increasingly being used at scales of only a few 100s or 1000s of atoms (i.e. the nanoscale). Such nanomaterials often display novel size-dependent properties compared to materials at everyday length scales. Employing classical atomistic and quantum chemical modelling methods implemented on powerful supercomputers, we aim to provide a detailed predictive understanding of the structural, electronic and chemical properties of nanomaterials. Our focus is on how nanomaterials evolve with increasing size, and designing new materials from nanoscale building blocks. Our research follows three main themes: (i) nanoclusters and nanostructured materials for energy applications (e.g TiO2, ZnO), (ii) nucleation and properties of astronomically important nanomaterials (e.g. TiC, silicates), (iii) design of nanostructured materials using organic molecular building blocks for electronics/spintronics.

Selected publications

– Morales-Garcia A, Macia Escatllar A, Illas F & Bromley ST 2019, ‘Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles‘, Nanoscale, 11, 18, 9032-9041.

– Macia Escatllar A, Morales-Garcia A, Illas F & Bromley ST 2019, ‘Efficient preparation of TiO2 nanoparticle models using interatomic potentials‘, Journal of Chemical Physics, 150, 21, 214305.

– Macia Escatllar A, Lazaukas T, Woodley SM & Bromley ST 2019, ‘Structure and Properties of Nanosilicates with Olivine Mg2SiO4_N and Pyroxene MgSiO3_N Compositions‘, ACS Earth & Space Chemistry, 3, 11, 2390-2403.

– Zamirri L, Macia Escatllar A, Marinoso Guiu J, Ugliengo P, Bromley ST 2019, ‘What Can Infrared Spectra Tell Us about the Crystallinity of Nanosized Interstellar Silicate Dust Grains?‘, ACS Earth & Space Chemistry, 3, 10, 2323-2338.

– Castells-Gil J, Manas-Valero S, Vitorica-Yrezabal IJ, Ananias D, Rocha J, Santiago R, Bromley ST, Baldovi JJ, Coronado E, Souto M & Minguez Espallargas G 2019, ‘Electronic, Structural and Functional Versatility in Tetrathiafulvalene-Lanthanide Metal-Organic Frameworks‘, Chemistry-a European Journal, 25, 54, 12636-12643.

– Prats H, Pinero JJ, Vines F, Bromley ST, Sayos R & Illas F 2019, ‘Assessing the usefulness of transition metal carbides for hydrogenation reactions‘, Chemical Communications, 55, 85, 12797-12800.

– Prats H, Gutierrez RA, Pinero JJ, Vines F, Bromley ST, Ramirez PJ, Rodriguez JA & Illas F 2019, ‘Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond‘, Journal Of The American Chemical Society, 141, 13, 5303-5313.

Selected research activities

Conference talks:

– ‘Understanding the Interplay between Size, Morphology and Energy Gap in Photoactive TiO2 Nanoparticles’, EMRS, Warsaw.

– ‘Using Atomistically Detailed Simulations to Understand the Formation, Structure and Composition of Astrophysical Silicate Dust Grains’, IAU S350 Lab. Astrophysics, Cambridge.