金属氧化物气敏机理的第一性原理计算及实验研究

项目名称： 金属氧化物气敏机理的第一性原理计算及实验研究

项目编号： No.51202303

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 无机非金属材料学科

项目作者： 曾文

作者单位： 重庆大学

项目金额： 25万元

中文摘要： 金属氧化物气体传感器在对居民生活和工业生产中有毒有害气体的检测发挥了重要作用。在气体传感器的研究中，焦点集中在发展新型气敏材料，以提高传感器各项性能。由于气敏机理的诸多方面不明确，因此对于气敏材料选择性差，灵敏度低等问题难以解决，使气敏材料在实用化方面受到极大限制。本项目突破传统氧化物气敏机理的普遍认识，基于氧化物的气敏反应过程提出了三种气敏敏感机制的研究，包括测试气体直接与气敏材料作用的敏感机制(非吸附氧敏感机制)，测试气体与气敏材料表面吸附氧作用的敏感机制(吸附氧敏感机制)，以及两种方式共同作用的气敏敏感机制。运用第一性原理计算，从原子构型及电子结构的角度验证并分析对应的各种气敏敏感机制，建立若干氧化物体系普遍适用的气敏反应模拟机制，为气敏材料研制中的气敏性能分析及结果预测提供科学判据，并为解决气敏材料研究中的关键问题提供新思路。

中文关键词： 气敏传感器；氧空位；氧吸附；第一性原理；

英文摘要： Metal oxide gas sensor has played a key role in the detection of toxic and hazardous gas for residents living and industrial production. In the research field for gas sensor, the researchers will focus on exploring new type of sensing materials to enhance their sensing performances. Because the gas sensing mechanism in many aspects remains unclear, therefore many problems such as the poor selectivity and low gas response are difficult to solve. Thereby, the gas sensing materials in the aspects of practical application has been restricted greatly. This project breaks through the common understanding of the gas sensing mechanism. Based on the process of gas sensing reaction, three types of gas sensing mechanism are proposed, including the detected gas directly react with sensing material (non-adsorbed oxygen sensing mechanism), the detected gas react with adsorbed oxygen on the surface of sensing materials (adsorption oxygen sensing mechanism) and simultaneous action of above two types of mechanisms. A first principles calculation was performed to verify and analyze corresponding gas sensing mechanisms from atomic configurations and electronic structures view points. Several simulation mechanisms of metal oxide sensing material system were established. These mechanisms may provide a scientific criterion in the ana

英文关键词： Gas sensor；Oxygen vacancy；Oxygen adsorption；First principles；