铜表面氢原子扩散动力学的理论研究

项目名称： 铜表面氢原子扩散动力学的理论研究

项目编号： No.51471005

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 一般工业技术

项目作者： 陶国华

作者单位： 北京大学

项目金额： 80万元

中文摘要： 金属表面氢原子的吸附与扩散动力学过程的研究在工业催化、未来清洁能源、防腐工艺、核能技术等领域具有重要的科学意义和应用价值。在原子尺度上精确描述吸附原子与表面实时动态相互作用是理解相关动力学过程的微观机理、进行表面控制与设计、开展表面工程的基础和关键。本项目选取金属铜表面氢原子的扩散动力学为例，旨在发展精确有效的量子动力学方法，在原子水平上开展材料表面动力学的实时研究。考察吸附原子表面动力学的量子效应以及随时间演化的表面局域结构对动力学的影响。建立动力学结果与体系模型的关联，探求在原子尺度控制材料表面扩散动力学的途径。

中文关键词： 金属表面；扩散动力学；量子效应；时间关联函数；重点取样

英文摘要： Research on the chemisorption and diffusion dynamics of atomic hydrogen on metal surfaces has an important scientific significance and great practical merit in a wide range of industrial applications, such as catalysis, next generation clean energy, corrosion protection, and nuclear technology. The accurate and efficient description of dynamical interactions between the adsorbed atom and surfaces, at the atomic level in real time, plays a fundamental and key role in the understanding of microscopic mechanisms of related dynamical processes, in the control and design on surfaces, and in surface engineering. Taking the diffusion dynamics of atomic hydrogen on metallic copper surfaces as an example, this project aims to develop the accurate and effective quantum dynamics methods to study the real-time surface dynamics in materials systems at the atomic level. This work plans to investigate the quantum effects in surface dynamics of the adsorbed atom and the effect of time-evolving local surface structure on the diffusion dynamics, to find the connection between the dynamical results and the selected system models and to explore the way to control the diffusion dynamics on surfaces in materials systems at the atomic level.

英文关键词： metal surfaces;diffusion dynamics;quantum effects;time correlation functions;importance sampling