Nd掺杂CeO2(111)表面稳定结构的热力学分析实验设计  

Experimental Design of Thermodynamic Analysis on the Stable Structure of Nd-doped CeO2(111)Surface

作　　者：朱后禹 刘东源 栾波 赵文 郭文跃 Zhu Hou-yu;Liu Dong-yuan;Luan Bo;Zhao Wen;Guo Wen-yue

机构地区：[1]中国石油大学(华东)材料科学与工程学院,山东青岛266580 [2]山东京博控股集团有限公司,山东滨州262500

出　　处：《化工设计通讯》2020年第11期91-93,共3页Chemical Engineering Design Communications

基　　金：教育部产学合作协同育人项目(SXJN 2019-024)。

摘　　要：掺杂CeO2材料易产生氧空位,确定实际反应条件下CeO2表面的稳定结构是后续催化反应机理研究的基础。为合理构建催化反应表面模型,设计基于从头算热力学相图分析Nd掺杂CeO2(111)表面结构的研究型实验。使用VASP软件进行密度泛函理论计算,优化Nd掺杂CeO2(111)表面模型;结合热力学基本原理,计算体系吉布斯自由能;借助Origin软件绘制Nd掺杂CeO2(111)表面结构的热力学相图,并进一步确定在一定的反应温度和H2压强下稳定的表面结构。Doped CeO2 materials are prone to produce oxygen vacancies.Determining the stable structure of CeO2 surface under actual reaction conditions is the basis for subsequent research on the catalytic reaction mechanism.For the reasonable construction of a catalytic reaction surface model,we design a research experiment based on the ab initio thermodynamic phase diagram analysis of Nd-doped CeO2(111)surface structure.Use VASP software for density functional theory calculations to optimize the Nd-doped CeO2(111)surface model;combine the basic principles of thermodynamics to calculate the Gibbs free energy of the system;draw the thermodynamic phase of the Nd-doped CeO2(111)surface structure with the aid of Origin software Figure and further determine the stable surface structure at a certain reaction temperature and H2 pressure.

关 键 词：Nd掺杂CeO2 氧空位 从头算热力学 相图 密度泛函理论 

分 类 号：O613.72[理学—无机化学]