高压下三元金属氧化物与氮化硼固相复分解反应机理的研究

项目名称： 高压下三元金属氧化物与氮化硼固相复分解反应机理的研究

项目编号： No.21301122

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： 雷力

作者单位： 四川大学

项目金额： 25万元

中文摘要： 高压固相复分解反应（HPSSM）是本项目申请人于2009年发现的一种新型固相化学反应。反应发生在高压下三元金属氧化物与氮化硼之间，产物是相应的金属氮化物与硼酸盐。利用HPSSM反应已成功制备出多种重要金属氮化物块材，具有潜在的材料合成应用价值，然而目前对该反应的研究仅仅局限于对反应现象的非原位观测，以及金属氮化物合成的应用，而对HPSSM反应机理尚不明确。本项目采用时间分辨高压原位拉曼散射和高压同步辐射原位检测手段，以及基于泛函密度理论的第一性原理计算，对新型HPSSM反应开展原位化学反应热力学与动力学研究，揭示高压化学反应机理。通过本项目的研究，不仅可以加深我们对HPSSM反应本质的认识，还可以加深我们对高压在化学反应中作用的了解，揭示高压化学反应的一般规律，为发现新反应、制备新物质奠定必要的科学基础。

中文关键词： 高压化学；固相复分解反应；拉曼散射；同步辐射；反应热力学

英文摘要： High-Pressure Solid-State Metathesis (HPSSM) reaction is a novel solid-state chemical reaction firstly discovered by applicant in 2009. The reaction occurs under high pressure between ternary metal oxide and boron nitride, the products are corresponding metal nitride and borate. The HPSSM reaction has resulted in a wide variety of important metal nitrides, and showing important implications for material synthesis. However, the investigation on HPSSM reaciton is just limited to the ex-situ observation and its application for metal nitride synthesis, the HPSSM reaction mechanism is not clear yet. In order to elucidate the mechanisms, this project is going to carry out chemical dynamics study on the HPSSM reaction by means of time-resolved high-pressure Raman scattering and high-pressure synchrotron radiation, with aid of first-principle calculations based on density functional theory. This study not only could shed light on the nature of the HPSSM reaction, but also might provide insight into the effect of pressure on the chemical reaction and their general relationships. The research results could benefit for developing new reaction, as well as new material synthesis.

英文关键词： high pressure chemistry；solid state metathesis reaction；Raman scattering；synchrotron radiation；reaction thermodynamics