Mechanistic insights into the phase transition and metal ex-solution phenomena of Pr0.5Ba0.5Mn0.85Co0.15O3−δ from simple to layered perovskite under reducing conditions and enhanced catalytic activity,Energy & Environmental Science

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Mechanistic insights into the phase transition and metal ex-solution phenomena of Pr0.5Ba0.5Mn0.85Co0.15O3−δ from simple to layered perovskite under reducing conditions and enhanced catalytic activity
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2020-12-7 , DOI: 10.1039/d0ee02875d
Kyeounghak Kim _{1,

2,

3,

4} , Sangwook Joo _{4,

5,

6,

7} , Rui Huang _{1,

2,

3,

4} , Hyung Jun Kim _{1,

2,

3,

4} , Guntae Kim _{4,

5,

6,

7} , Jeong Woo Han _{1,

2,

3,

4}

Affiliation

We use density functional theory calculations and in situ X-ray diffraction spectroscopy experiments on Co-doped Pr_0.5Ba_0.5MnO_3−δ (PBMCO) to understand how the phase transition from PBMCO to layered PBMCO occurred. The role of Co dopants for both the phase transition and the ex-solution is also elucidated. It turns out that the selective formation of oxygen vacancies at the Pr layer plays a key role in the phase transition to layered perovskite. The ex-solved Co nanoparticles showed higher catalytic activity than the doped one for CO oxidation. These results can guide the design of highly-active perovskite-based redox catalysts.

中文翻译：

对Pr0.5Ba0.5Mn0.85Co0.15O3-δ在还原条件和增强催化活性下从简单钙钛矿到层状钙钛矿的相变和金属固溶现象的机理研究

我们使用密度泛函理论计算和共掺杂Pr _0.5 Ba _0.5 MnO ₃₋_δ（PBMCO）的原位X射线衍射光谱实验来了解如何发生从PBMCO到层状PBMCO的相变。还阐明了Co掺杂剂在相变和解溶液中的作用。事实证明，在Pr层上氧空位的选择性形成在向层状钙钛矿的相变中起关键作用。溶解的Co纳米颗粒显示出比掺杂的Co纳米颗粒更高的催化活性。这些结果可以指导高活性钙钛矿基氧化还原催化剂的设计。

更新日期：2020-12-18

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