Search for a Self-Regenerating Perovskite Catalyst Using ab Initio Thermodynamics Calculations

Akifumi Uozumi; Ikutaro Hamada; Susumu Yanagisawa

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Search for a Self-Regenerating Perovskite Catalyst Using ab Initio Thermodynamics Calculations

机译：使用从头开始热力学计算搜索自再生钙钛矿催化剂

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An "intelligent" automotive catalyst that self-regenerates its precious-metal nanoparticles during reduction—oxidization cycles was proposed and has been used in realistic applications (Nishihata et al. Nature 2002, 418, 164). We show that ab initio thermodynamics calculations based on density functional theory adequately describe the self-regeneration properties of catalysts consisting of precious-metal solid solutions with LaFeO3 or CaTiO3. We use these calculations to investigate catalysts containing other perovskites and the use of nonpredous metals. Based on the results, we propose some perovskites as potential materials for self-regenerating catalysts. Some discrepancies between the present theoretical results and experiments might arise from the lack of consideration of the surface structure or the oxygen vacancies of the perovskites.

机译：提出了一种“智能”汽车催化剂，该催化剂在还原氧化循环过程中可自我再生其贵金属纳米颗粒，并已用于实际应用（Nishihata et al. Nature 2002， 418， 164）。结果表明，基于密度泛函理论的从头热力学计算充分描述了由LaFeO3或CaTiO3的贵金属固溶体组成的催化剂的自再生性能。我们使用这些计算来研究含有其他钙钛矿的催化剂和非预制金属的使用。基于这些结果，我们提出了一些钙钛矿作为自再生催化剂的潜在材料。目前的理论结果与实验之间存在一些差异，可能是由于没有考虑钙钛矿的表面结构或氧空位而产生的。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2013年第3期|1278-1286|共9页
作者
Akifumi Uozumi; Ikutaro Hamada; Susumu Yanagisawa;
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作者单位

Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan;

WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan;

Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213, Japan;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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Search for a Self-Regenerating Perovskite Catalyst Using ab Initio Thermodynamics Calculations

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