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Updated: Jan 6, 2026

Controlled Photoredox Ring-Opening Polymerization of O-Carboxyanhydrides Mediated by Ni/Zn Complexes
Published on: November 21, 2017
Nuclear Quantum Effects in OH*/OD* Formation Kinetics on Pd(332): A Ring-Polymer Molecular Dynamics Study
Liang Zhang1, Chen Li1, Michael Schwarzer2,3
1Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, United States.
Abstract:
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.
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