原子水平理解高能面覆盖贵金属纳米结构的表面增强拉曼光谱

项目名称： 原子水平理解高能面覆盖贵金属纳米结构的表面增强拉曼光谱

项目编号： No.21303006

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： 郎秀峰

作者单位： 河北科技师范学院

项目金额： 25万元

中文摘要： 本课题主要是利用高能面覆盖贵金属纳米晶体优异的表面增强拉曼散射(SERS)活性和特异性分子拉曼光谱对金属表面结构的高度敏感性，检测晶面对SERS光谱的影响。通过构建基于密度泛函理论的模型来系统研究分子官能团和金属表面结构对SERS活性的影响，解释这种晶面效应，揭示贵金属纳米晶体的SERS活性与金属表面原子排布和电子性质之间的内在联系。在此基础上，利用高能面覆盖贵金属纳米晶体同时具有高催化活性和SERS活性，实现对金属表面进行的光化学反应的SERS原位检测。本项目的创新及特色是设计不同贵金属晶面与特异性分子相结合的SESR检测体系，分析不同晶面上SERS光谱的变化，实现从原子水平上理解金属表面的原子结构和电子性质对SERS活性的影响。探索对金属表面敏感的SERS检测体系在催化，传感和界面科学等领域的潜在应用。

中文关键词： 暴露高能面的金纳米晶体；表面增强拉曼散射；第一性原理计算；表面催化反应；

英文摘要： In this proposal, we will investigate effects of high-energy surfaces on the surface-enhanced Raman scattering (SERS) spectra based on the excellent SERS activity of the noble metal nanocrystals enclosed by high-energy facets and the high sensitivity of Raman spectra of specific molecules to crystal surfaces.In order to explain the effects of crystal surfaces, we construct some DFT-based models to systematically analyze effects of functional groups of molecules and surface structures of metals on the SERS activity, elucidating relation between SERS nature and atom arrangement and electronic properties on the metal surfaces. Furthermore, in situ SERS monitoring of a photochemical reaction is carried out on noble metal nanocrystals with exposed high-energy facets which can simultaneously exhibit the high catalytic and SERS activities. Innovation of this proposal is designing composite systems consisting of various noble metal surfaces and specific molecules for detecting SERS signals and analyzing variance of SERS spectra on different metal surfaces, and atomic level understanding of dependence of SERS activity on atomic structures and electronic properties of metal surfaces. The potential applications of SERS detecting system which is sensitive to metal surfaces are also explored in catalysis, sensing and interfa

英文关键词： Au nanocrystals with exposed high-energy facets；Surface-enhanced Raman scattering；First-principles calculations；Surface catalytic reaction；