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First-Principles-Based Monte Carlo Simulation of Ethylene Hydrogenation Kinetics on Pd
2000
Journal of Catalysis
A first-principles-based kinetic Monte Carlo algorithm was used to simulate catalytic kinetics of ethylene hydrogenation on the welldefined Pd(100) surface. An intrinsic kinetic database was established from first-principles density functional quantum chemical calculations. This database was supplemented by an interaction model that was developed from 1750 extended Hückel calculations that explicitly examined adsorbate-adsorbate interactions between ethyl, ethylene, and hydrogen. Subsequently,
doi:10.1006/jcat.2000.3018
fatcat:hiebnrizl5hkpn3t6tihewsiz4