Dynamical Effects in Heterogeneous Catalytic Reactions

新墨西哥大学的郭华获得了理论和计算化学项目的支持，该项目研究与多相催化相关的反应动力学和机理相关的基本问题。使用理论和计算方法，郭和他的研究小组正在阐明一个重要的分子-表面相互作用基准系统中实验观察到的模式和键的特异性，即甲烷在金属表面的解离化学吸附。这项研究需要用密度泛函理论确定反应的Born-Oppenheimer势能面，然后进行多维量子动力学计算。这些研究代表了一种系统和全面的基本表面反应动力学的方法，并对能量流动、活化机制以及模式和键选择性的起源提供了亟需的信息。多相催化是现代化学工业的重要支柱，因为它在从化肥到塑料等各种化学品的生产中发挥着重要作用。在环境保护(例如汽车的催化转化器)和未来能源技术(例如氢燃料)等许多其他重要领域，它也是必不可少的。从这些研究中获得的见解为未来提高催化效率的策略提供了建议。此外，这些高水平的理论为更近似的动力学模型提供了基准，并促进了对其他表面反应的理论研究。

Hua Guo of the University of New Mexico is supported by an award from the Theoretical and Computational Chemistry program to study fundamental issues related to the dynamics and mechanisms of reactions relevant to heterogeneous catalysis. Using theoretical and computational methods, Guo and his research group are elucidating experimentally observed mode- and bond-specificity in an important benchmark system for molecule-surface interactions, namely the dissociative chemisorption of methane on metal surfaces. The research requires the determination of the Born-Oppenheimer potential energy surface for the reaction using density functional theory, followed by multidimensional quantum dynamics calculations. These studies represent a systematic and comprehensive approach to fundamental surface reaction dynamics and are shedding much needed light on energy flow, activation mechanism, and the origin of the mode- and bond-selectivity. Heterogeneous catalysis represents an important pillar in a modern chemical industry because of its role in the production of various chemicals ranging from fertilizers to plastics. It is also essential in many other vital areas such as environmental protection (e.g., catalytic converters in automobiles) and future energy technology (e.g., hydrogen fuel). Insights gained in these studies suggest future strategies to improve catalytic efficiency. In addition, these high-level theories offer benchmarks for more approximate dynamic models and stimulate theoretical studies of other surface reactions.