D3SC: Theoretical Studies of Surface Reaction Dynamics

D3SC：表面反应动力学的理论研究

• 批准号: 1951328
• 负责人: Hua Guo
• 金额: $ 48万
• 依托单位: University of New Mexico
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-08-15 至 2024-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1951328&HistoricalAwards=false
• 关键词: D3SC; Theoretical; Studies; Surface; Reaction

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.

新墨西哥州大学的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，使用最先进的计算模型研究气体-金属界面的化学基本步骤，如吸附、解吸、散射、捕获和扩散、能量转移和反应。尽管大量的化学过程，如腐蚀和多相催化，发生在不同阶段之间的界面，我们对这些反应过程的理解仍然是相当有限的，由于相互作用和动力学的复杂性。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，从而更有效地利用能量和材料，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，反应性对表面位置的依赖性，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属性。这些高维属性使这些表面过程的动态调查具有高效率和高精度。他将特别注意耗散通道，由于声子和电子空穴对的金属表面上如何影响能量流和键形成/断裂事件。他的理论研究建立在与世界各地领先的实验小组的密切合作基础上，通过建立和测试界面化学的关键原理和理论，有助于推进对表面反应动力学的系统和全面理解。该奖项反映了NSF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。

项目成果

CO2 chemisorption and dissociation on flat and stepped transition metal surfaces

• DOI: 10.1016/j.apsusc.2022.154024
• 发表时间: 2022-06-28
• 期刊: APPLIED SURFACE SCIENCE
• 影响因子: 6.7
• 作者: Jin, Wei;Wang, Yingqi;Guo, Hua
• 通讯作者: Guo, Hua

Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl

• DOI: 10.1038/s41557-020-00612-y
• 发表时间: 2021-01
• 期刊: Nature Chemistry
• 影响因子: 21.8
• 作者: Apurba Nandi;Peng Zhang;Jun Chen;Hua Guo;J. Bowman

Following the microscopic pathway to adsorption through chemisorption and physisorption wells

• DOI: 10.1126/science.abc9581
• 发表时间: 2020-09-18
• 期刊: SCIENCE
• 影响因子: 56.9
• 作者: Borodin, Dmitriy;Rahinov, Igor;Wodtke, Alec M.
• 通讯作者: Wodtke, Alec M.

Acetylene hydrogenation catalyzed by bare and Ni doped CeO 2 (110): the role of frustrated Lewis pairs

裸CeO 2 (110)和Ni掺杂CeO 2 (110)催化乙炔加氢：受抑路易斯对的作用

• DOI: 10.1039/d2cp00925k
• 发表时间: 2022
• 期刊: Physical Chemistry Chemical Physics
• 影响因子: 3.3
• 作者: Zhou, Shulan;Wan, Qiang;Lin, Sen;Guo, Hua
• 通讯作者: Guo, Hua

Infrared Activities of Adsorbed Species on Metal Surfaces: The Puzzle of Adsorbed Methyl (CH 3 )

金属表面吸附物质的红外活动：吸附甲基 (CH 3 ) 之谜

• DOI: 10.1021/acs.jpclett.1c03342
• 发表时间: 2021
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Zhou, Xueyao;Vejayan, Harmina;Beck, Rainer D.;Guo, Hua;Jiang, Bin
• 通讯作者: Jiang, Bin