Dynamical Effects in Heterogeneous Catalytic Reactions

多相催化反应中的动力学效应

• 批准号: 0910828
• 负责人: Hua Guo
• 金额: $ 39.23万
• 依托单位: University of New Mexico
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0910828&HistoricalAwards=false
• 关键词: Dynamical; Effects; Heterogeneous; Catalytic; Reactions

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.

新墨西哥州大学的Hua Guo获得了理论与计算化学项目的一项奖励，以研究与多相催化相关的反应动力学和机制相关的基本问题。使用理论和计算方法，郭和他的研究小组正在阐明实验观察到的模式和键特异性在一个重要的基准系统的分子表面相互作用，即甲烷在金属表面上的解离化学吸附。该研究需要使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。这些研究代表了基本表面反应动力学的系统和全面的方法，并在能量流，活化机制，以及模式和键选择性的起源方面提供了急需的光。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的各种化学品的生产中发挥着重要作用。它在许多其他重要领域也是必不可少的，如环境保护（例如，汽车中的催化转化器）和未来的能源技术（例如，氢燃料）。 从这些研究中获得的见解提出了未来提高催化效率的战略。此外，这些高级理论为更近似的动态模型提供了基准，并刺激了其他表面反应的理论研究。