Nuclear Quantum Effects in OH*/OD* Formation Kinetics on Pd(332): A Ring-Polymer Molecular Dynamics Study

A complete understanding of kinetics of heterogeneous catalysis requires accurate calculations of reaction rates for surface reactions, which is coverage-dependent. In this letter, a ring-polymer molecular dynamics investigation is carried out for a key step in the Pd-catalyzed hydrogen oxidation, namely, the formation of OH from adsorbed H and O species at both high and low coverages on Pd(332). It is found that the calculated rate coefficients agree with the recently reported experimental data. In addition, significant nuclear quantum effects are found even at relatively high temperatures.