物理化学学报 >> 2014, Vol. 30 >> Issue (6): 1055-1060.doi: 10.3866/PKU.WHXB201404231

理论与计算化学 上一篇    下一篇

第一性原理研究由金属镍和钇稳定的氧化锆所形成的三相边界微观结构

付召明, 王明阳, 张岩星, 张娜, 杨宗献   

  1. 河南师范大学物理与电子工程学院, 河南新乡453007
  • 收稿日期:2014-02-10 修回日期:2014-04-23 发布日期:2014-05-26
  • 通讯作者: 杨宗献 E-mail:yzx@henannu.edu.cn
  • 基金资助:

    国家自然科学基金(11247012,11174070)和河南省创新型科技人才队伍建设工程基金(104200510014)资助项目

First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode

FU Zhao-Ming, WANG Ming-Yang, ZHANG Yan-Xing, ZHANG Na, YANG Zong-Xian   

  1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China
  • Received:2014-02-10 Revised:2014-04-23 Published:2014-05-26
  • Contact: YANG Zong-Xian E-mail:yzx@henannu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (11247012, 11174070) and Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (104200510014).

摘要:

基于第一性原理计算并结合经典的蒙特卡罗方法对镍团簇在钇稳定的氧化锆(YSZ)表面的各种稳定吸附构型进行了结构搜索,并得到了不同于以往文献中报道的更稳定的三相边界构型. 在此基础上,对氧迁移时所伴随的电荷转移进行了深入的探讨. 这里,从YSZ到Ni 上的电子转移是描述固体氧化物燃料电池阳极电化学反应的关键,因此,我们进一步分析了影响电荷转移量的可能因素. 所得研究结果暗示着在SOFC阳极可能存在着新的电化学反应机制.

关键词: 固体氧化物燃料电池, 第一性原理, 吸附, 三相边界, 结构搜索

Abstract:

Using the classical Monte Carlo method and density functional theory (DFT) calculations, various stable adsorption configurations for the Ni/yttria-stabilized zirconia anode (Ni/YSZ) were predicted. Compared with previously reported results, more stable triple phase boundary structures were found. Based on these optimized configurations, charge transfer is discussed in detail, as O ion migration occurs where electron transfer from YSZ to Ni is important in describing the electrochemical reaction at the anodes of the solid oxide fuel cells. We thus analyzed the possible factors that affect the degree of electron transfer. The results indicate that a new electrochemical mechanism is at work in the Ni/YSZ system.

Key words: Solid oxide fuel cell, First-principles, Adsorption, Triple-phase boundary, Conformational search

MSC2000: 

  • O641