First-principles, atomistic thermodynamics for oxidation catalysis

摘要

Present knowledge of the function of materials is largely based on studies(experimental and theoretical) that are performed at low temperatures andultra-low pressures. However, the majority of everyday applications, like e.g.catalysis, operate at atmospheric pressures and temperatures at or higher than300 K. Here we employ ab initio, atomistic thermodynamics to construct a phasediagram of surface structures in the (T,p)-space from ultra-high vacuum totechnically-relevant pressures and temperatures. We emphasize the value of suchphase diagrams as well as the importance of the reaction kinetics that may becrucial e.g. close to phase boundaries.