D3SC: Theoretical Studies of Surface Reaction Dynamics

新墨西哥大学的Hua Guo博士获得了化学系化学理论、模型和计算方法项目的奖励，利用最先进的计算模型研究气-金属界面化学的基本步骤，如吸附、解吸、散射、捕获和扩散、能量转移和反应。尽管在不同相之间的界面上发生了大量的化学过程，如腐蚀和多相催化，但由于相互作用和动力学的复杂性，我们对这些反应过程的理解仍然非常有限。从这些基础研究中获得的知识可以帮助设计界面现象的预测模型，从而允许更有效地利用能源和材料，并最终控制化学反应。具体来说，郭博士计划开发和应用新的理论和计算模型来理解表面动力学中的一些关键问题，例如不同能量在撞击分子中的相对功效，对表面位置的反应性的依赖，以及金属电子-空穴对的作用。他专注于使用机器学习工具准确确定气相物质与金属表面相互作用的高维Born-Oppenheimer势能面，以及摩擦张量等其他性质。这些高维特性使这些表面过程的动态研究具有高效率和准确性。他将特别关注由于声子和金属表面的电子-空穴对引起的耗散通道，研究它们如何影响能量流动和键形成/断裂事件。他的理论研究将通过建立和测试界面化学的关键原理和理论，帮助推进对表面反应动力学的系统和全面的理解。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Dr. Hua Guo of University of New Mexico is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to study elementary steps in chemistry at gas-metal interfaces, such as adsorption, desorption, scattering, trapping and diffusion, energy transfer, and reactions, using state-of-the-art computational models. Despite a large number of chemical processes, such as corrosion and heterogeneous catalysis, occurring at the interfaces between difference phases, our understanding of these reactive processes is still quite limited, due to complexity of the interaction and dynamics. The knowledge gained from such fundamental studies can help to design predictive models of interfacial phenomena, thus allowing more efficient use of energy and materials and the ultimate control of chemical reactions.Specifically, Dr. Guo plans to develop and apply novel theoretical and computational models to understand some key issues in surface dynamics, such as the relative efficacy of different energies in the impinging molecule, dependence of reactivity on surface sites, and role of metal electron-hole pairs. He focuses on the accurate determination of high-dimensional Born-Oppenheimer potential energy surfaces for the interaction of gas phase species with metal surfaces, as well as other properties such as friction tensors, using machine learning tools. These high-dimensional properties enable dynamical investigations of these surface processes with high efficiency and accuracy. He will pay particular attention to dissipative channels due to phonons and electron-hole pairs of the metal surfaces on how they affect energy flow and bond forming/breaking events. Building on strong collaborations with leading experimental groups around the world, his theoretical studies will help to advance a systematic and comprehensive understanding of surface reaction dynamics by establishing and testing key principles and theories for interfacial chemistry.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.