催化剂衬底对石墨烯CVD生长的影响

项目名称： 催化剂衬底对石墨烯CVD生长的影响

项目编号： No.21303056

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 袁清红

作者单位： 华东师范大学

项目金额： 25万元

中文摘要： 金属催化剂是石墨烯CVD制备中的一个关键因素，它对于石墨烯的成核速度，成核方向，生长速度，生长层数及缺陷修复等均有重要影响。催化剂的合理选择对于实现高质量石墨烯的合成具有非常重要的意义，然而目前实验上对于催化剂的选择仍然以经验为主，缺乏系统的理论指导。本项目拟运用第一性原理的DFT和分子动力学计算，结合过渡态理论，从理论上研究催化剂表面对石墨烯CVD生长的影响，探索石墨烯在不同催化剂表面的各种生长模式，揭示催化剂表面性质与石墨烯生长模式，生长取向，生长速度以及生长过程中缺陷修复的关系，提出获得高质量石墨烯的优质催化剂和各种优化的参数，为实验上制备高质量的石墨烯提供理论依据和指导。

中文关键词： 生长机制；石墨烯；理论计算；催化剂衬底；

英文摘要： A key parameter for graphene CVD growth is the metal catalyst which has improtant effect on the graphene nucleation, growth rate, direction, number of graphene layers and defect healing etc.Proper choice of catalyst is quite important to the synthesis of high quality graphene.However,experimentally, finding an optimum catalyst needs thousands of test because a systematic theoretical instruction on catalyst choice is lack. In this project, we propose to study the influence of metal catalyst on the graphene CVD growth by using first principle DFT calculation and molecular dynamic simulations, as well as transition state theory. By comparing graphene CVD growth modes on different metal substrates and exploring the relationship between the substrate's property and graphene's growth mode, growth rate, growth direction and defect healing etc., we propose to provide a systematic theory on catalyst effect on graphene growth. The research results will deepen people's understanding on the mechanism of graphene growth on metal substrate and help the experimentalists to design optimum catalyst in high effeciency.

英文关键词： growth mechanism；graphene；theoretical calculations；catalytic substrate；