Faculty of Science

1. Laboratorium voor Kwantumchemie Member of Institute of Nanoscale Physics and Chemistry Research Group Minh T. Nguyen Bimetallic Nanoclusters: Electronic structure and catalytic reactivity Understanding the evolution of matter from atoms to bulk demands the detailed investigation of their electronic structure. We investigate the electronic structure, spectroscopic properties, growth pattern and potential applications of doped germanium (GenMm), copper (MCum) and silver (MAgm) clusters. Theoretical insights for the experimental signatures and the formation of certain magic clusters in real life, and their use in catalytic processes of reactions at metallic surfaces, are also the topics of our current research plan. Research supported by FWO and carried out in cooperation with the experimental group P. Lievens, Department of Physics, KULeuven. The Electron Localization Function (ELF) isosurface for the Ge2Li (η=0.7) at its lowest lying electronic state The Electron Localization Function (ELF) isosurface for the Ge2Cr (η=0.6) at its lowest lying electronic state Themes of Research • - High accuracy (± 1 kcal/mol or better) thermochemistry and • chemical kinetics • - Electronic structure, magnetic properties and catalytic reactivity of bimetallic nanoclusters. • - Nonconventional chemical hydrogen storage fuel cells • Hydrogen Energy for transportation sector. • - Conjugated polymers containing novel cyclic units (Si, P…) • - Mechanisms of the radical damage of DNA (excited states) • - Atmospheric and combustion chemistry. Capture of • greenhouse gases (CO2, N2O….) in different environments. • Most projects are funded by the KULeuven Research Council, FWO, Federal Government, and carried out in cooperation with different KULeuven, national and international experimental groups (spectroscopy, synthesis, engineering) Theoretical Methodologies - Accurate ab Initio Molecular- Orbital methods. - Density Functional Theory. - Atoms in Molecules. - Electron Localization Function. - Theoretical Thermochemistry- and Kinetics Faculty of Science Ammonia borane is considered as a potential material for use in the chemical hydrogen storage, owing to its high H2 content and good thermodynamic properties. However, the energy barrier for H2 release is large and thus requires a catalyst. Our calculations of potential energy profiles for H2 generation from BH3NH3 with the presence of Lewis acid show that BH3 can act as an efficient bifunctional catalyst. The molecular graph generated using Atoms in Molecules (AIM) method, depicted in the top right corner, indicates a new type of dihydrogen B-H-H-N bond, which stabilizes the transition structure and reduce the barrier height.