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

doi:10.3866/PKU.WHXB201404231

Abstract

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

FU Zhao-Ming, WANG Ming-Yang, ZHANG Yan-Xing, ZHANG Na, YANG Zong-Xian. First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode[J]. Acta Phys. -Chim. Sin. 2014, 30(6), 1055-1060. doi: 10.3866/PKU.WHXB201404231

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

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