纳米颗粒
兴奋剂
价(化学)
陶瓷
化学
密度泛函理论
微观结构
化学物理
矿物学
纳米技术
化学工程
材料科学
结晶学
计算化学
光电子学
工程类
有机化学
作者
Willis O’Leary,Livia Giordano,Jieun Park,Stephen S. Nonnenmann,Yang Shao‐Horn,Jennifer L. M. Rupp
摘要
Cermet catalysts formed via exsolution of metal nanoparticles from perovskites promise to perform better in electro- and thermochemical applications than those synthesized by conventional wet-chemical approaches. However, a shortage of robust material design principles still stands in the way of widespread commercial adoption of exsolution. Working with Ni-doped SrTiO3 solid solutions, we investigated how the introduction of Sr deficiency as well as Ca, Ba, and La doping on the Sr site changed the size and surface density of exsolved Ni nanoparticles. We carried out exsolution on 11 different compositions under fixed conditions. We elucidated the effect of A-site defect size/valence on nanoparticle density and size as well as the effect of composition on nanoparticle immersion and ceramic microstructure. Based on our experimental results, we developed a model that quantitatively predicted a composition's exsolution properties using density functional theory calculations. The model and calculations provide insights into the exsolution mechanism and can be used to find new compositions with high exsolution nanoparticle density.
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