Nuclear Quantum Effects in OH*/OD* Formation Kinetics on Pd(332): A Ring-Polymer Molecular Dynamics Study
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Advanced Chemical Physics Studies · Catalysis and Oxidation Reactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry and Chemical Biology, Center for Computational Chemistry
University of New Mexico
Institute of Physical Chemistry
Georg-August University
Department of Dynamics at Surfaces
Max-Planck-Institute for Multidisciplinary Sciences
Funding
Division of Chemistry · HORIZON EUROPE European Research Council · Deutsche Forschungsgemeinschaft · Alexander von Humboldt-Stiftung
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