Exploration of Dynamic Structure–Activity Relationship of a Platinum Nanoparticle in the CO Oxidation Reaction,The Journal of Physical Chemistry C

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Exploration of Dynamic Structure–Activity Relationship of a Platinum Nanoparticle in the CO Oxidation Reaction
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-09-01 , DOI: 10.1021/acs.jpcc.1c05339
Xiao-Yan Li _{1,

2} , Beien Zhu _{1,

3} , Yi Gao _{1,

3}

Affiliation

Conventional modeling of heterogeneous catalysis is usually based on well-defined structures, which are independent of reaction conditions. However, recent in situ experiments indicated that the morphologies of nanoparticles (NPs) changed greatly under reactive environments. How to correlate the changed structures of the NPs with their catalytic activities in reactions is a challenge in experiment and theory. Herein, we used the multiscale structure reconstruction (MSR) model to generate equilibrium Pt NPs under different CO reaction conditions and then performed surface kinetics modeling to explore the corresponding catalytic activities. Our results show that the structure and catalytic activity of the NP may both change in changing gaseous environments, which are completely different from the results using the stationary model. We also predict the optimized CO oxidation over the Pt catalyst with the consideration of the dependence of reaction condition on the nanoparticle morphology. This work enlightens the importance of modeling the reaction-condition dependent morphology on the understanding of realistic catalytic activity of NPs.

中文翻译：

铂纳米粒子在 CO 氧化反应中动态构效关系的探索

多相催化的传统建模通常基于明确定义的结构，与反应条件无关。然而，最近的原位实验表明纳米颗粒 (NPs) 的形态在反应环境下发生了很大变化。如何将 NPs 的结构变化与其在反应中的催化活性相关联是实验和理论的挑战。在此，我们使用多尺度结构重建（MSR）模型在不同的 CO 反应条件下生成平衡 Pt NPs，然后进行表面动力学建模以探索相应的催化活性。我们的结果表明，NP 的结构和催化活性都可能随着气体环境的变化而变化，这与使用静止模型的结果完全不同。考虑到反应条件对纳米颗粒形态的依赖性，我们还预测了 Pt 催化剂上优化的 CO 氧化。这项工作揭示了对依赖于反应条件的形态进行建模对理解 NPs 的实际催化活性的重要性。

更新日期：2021-09-16

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