摘要：Using density functional theory （DFT） calculations, we rationally designed metallic nanocatalysts with ternary transition metals for oxygen reduction reactions （ORRs） in fuel cell applications. We surrounded binary core-shell nanoparticles with a Pt skin layer. To overcome surface segregation of the core 3-d transition metal, we identified the binary alloy Cu0.76Ni0.24 as having strongly attractive atomic interactions by computationally screening 158 different alloy configurations using energy convex hull theory. The PtskinCu0.76Ni0.24 nanoparticle showed better electrochemical stability than pure Pt nanoparticles -3 nm in size. We propose that the underlying mechanism originates from favorable compressive strain on Pt for ORR catalysis and atomic interactions among the nanoparticle shells for electrochemical stability. Our results will contribute to accurate identification and innovative design of promising nanomaterials for renewable energy systems.

摘要：堆芯燃料管理是反应堆设计中极为重要而且复杂的工作,直接影响着堆芯的经济性。目前国内外对于压水堆等传统热堆已有了较为丰富和成熟的燃料管理计算方法,但对于快堆,由于其中子能谱硬,与传统热堆相比有着不同的控制方式和功率分布,快堆的堆芯燃料管理缺乏系统研究。针对中国科学技术大学自主研发的强迫循环冷却的铅基快堆M^2LFR-1000,应用SRAC/COREBN软件包进行堆芯燃耗计算,根据燃耗深度提取核素核子密度,计算伪平衡循环参数进行燃料管理预估,然后进行首循环装料、过渡循环和平衡循环燃料管理方案设计。结果表明:对M^2LFR-1000堆芯外区燃料换料组件Pu的富集度进行优化,可以延长换料周期到540d,提高平均卸料燃耗深度;伪平衡循环结果与平衡循环基本一致,伪平衡循环可以用于燃料管理预估。