First-Principles TPD Simulation of Nitrogen Desorption on Ni/Pt(111) Bimetallic Catalyst

This is the first study of first-principles KMC simulation on bimetallic catalysts that provides a conceptual platform for accounting for complex microstructure on kinetics. It illustrates the significance of metal loading and microstructure on macroscopic performance and provides insights into catalyst optimization well beyond the ammonia chemistry.