TiCx中碳空位与掺杂元素的形成机制及分布特性研究

项目名称： TiCx中碳空位与掺杂元素的形成机制及分布特性研究

项目编号： No.51301068

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 一般工业技术

项目作者： 丁海民

作者单位： 华北电力大学（保定）

项目金额： 25万元

中文摘要： 由于实际制备的TiCx中碳空位及掺杂元素的的普遍存在，探究利用这些缺陷调控TiCx性能的可行性，是其能够高效、稳定利用的重要方面。因此，本项目拟以TiCx中的碳空位及掺杂元素为主要研究对象，运用计算机模拟和试验相结合的手段探索其形成机制及分布特性，同时分析它们对TiCx性能等的影响。首先，利用模拟技术研究碳空位与掺杂元素的形成及分布，重点分析其表面偏析情况、分布的有序度以及其在TiCx中迁移的难易程度；其次，通过试验手段探索碳空位及元素掺杂的形成机制，在此基础上制备具有不同空位含量及掺杂不同元素的TiCx，利用XPS、HTEM等手段分析其实际含量及分布情况，并与模拟结果相互印证；最后，分析不同TiCx的形貌、晶体结构并测定其性能，建立碳空位及掺杂元素与形貌、结构及性能之间的关系。通过上述研究，开发新的TiCx合成工艺，利用碳空位及掺杂元素的单独或联合调控制备高性能、高稳定性的TiCx。

中文关键词： 碳化钛；碳空位；掺杂；储氢材料；复合材料

英文摘要： Due to the common existence of carbon vacancies and doping elements in TiCx, studying the feasibility of utilizing these defects to control properties of TiCx is important for its efficient and stable application. Therefore, in this project, computer simulation and experimental methods are used to study the formation mechanism and distribution characterization of carbon vacancies and doping elements in TiCx, and the influence of these defects on the properties is also discussed. At first, the computer simulation method is used to analyze the formation and distribution of carbon vacancies and doping elements. In this section, the analysis mainly focuses on the surface segregation of the defects and if their distribution is ordered or not. In addition, the migration of carbon vacancies and doping elements in TiCx is also studied. Then, the formation mechanism of carbon vacancies and doping elements in TiCx is studied by experimental method. Based on the results, TiCx particles with different contents of carbon vacancies and different kinds of doping elements are obtained, and the content and distribution of the defects are analyzed by XPS, HTEM .etc. At the same time, the results should be compared with the simulation results. Finally, the morphologies, crystal structure and properties of prepared TiCx are analy

英文关键词： TiC；Carbon vacancies；Doping；Hydrogen storage material；Composites