<u>Development of Molybdenum Nitride Thin-Films on Metal Substrates</u>

Molybdenum Nitride exceeds in catalytic activity and product selectivity from industrial grade catalysts for Hydrodenitrogenation (HDN), removal of nitrogen from petroleum feedstocks. δ-MoN is suggested to be more active than bulk γ-Mo₂N phase, but more work is needed to better understand the relation between activity and atomic structure of catalysts. We are using DFT with added vdW effects, to study adsorption of both phases on metal substrates, having minimal lattice mismatch. Through Nudged Elastic Band (NEB) Calculations, reaction pathways and energy barriers of HDN reaction mechanisms of pyridine (simplest N containing aromatic molecule) will to studied. Thin films of catalyst phases will be developed under Ultra-High Vacuum (UHV) and studied via spectroscopic techniques (XPS, LEED, ISS, STM) and fixed or variable temperature mass spectrometry. Predictions from theory will be directly compared and verified with experimental observations. Combination from both theory and experiments will aid us towards reaching to the subtle connection between atomic structure and desired catalytic properties.