Pd（332）上OH/OD形成动力学中的核量子效应：环聚合物分子动力学研究。

IF 4.6 2区化学 Q2 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry Letters Pub Date : 2025-10-20 DOI:10.1021/acs.jpclett.5c02891

Liang Zhang,Chen Li,Michael Schwarzer,Dmitriy Borodin,Alec M Wodtke,Hua Guo

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引用次数: 0

摘要

对多相催化动力学的完全理解需要精确计算表面反应的反应速率，这是依赖于覆盖的。在这封信中，环聚合物分子动力学研究了Pd催化氢氧化的关键步骤，即由吸附在Pd上的高覆盖率和低覆盖率的H和O形成OH（332）。计算的速率系数与最近报道的实验数据吻合较好。此外，即使在相对较高的温度下，也发现了显著的核量子效应。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.

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来源期刊

The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY

CiteScore

9.60

自引率

7.00%

发文量

1519

审稿时长

1.6 months

期刊介绍： The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.