CAJ | 학술논문

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。
기우제일성원리계산병결합경전적몽특잡라방법대얼단족재을은정적양화고(YSZ)표면적각충은정흡부구형진행료결구수색，병득도료불동우이왕문헌중보도적경은정적삼상변계구형。재차기출상，대양천이시소반수적전하전이진행료심입적탐토。저리，종YSZ도Ni상적전자전이시묘술고체양화물연료전지양겁전화학반응적관건，인차，아문진일보분석료영향전하전이량적가능인소。소득연구결과암시착재SOFC양겁가능존재착신적전화학반응궤제。
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.