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

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• 作者：Susumu Yanagisawa ; Akifumi Uozumi ; Ikutaro Hamada ; Yoshitada Morikawa
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 24, 2013
• 年：2013
• 卷：117
• 期：3
• 页码：1278-1286
• 全文大小：518K
• 年卷期：v.117,no.3(January 24, 2013)
• ISSN：1932-7455

文摘

An 鈥渋ntelligent鈥?automotive catalyst that self-regenerates its precious-metal nanoparticles during reduction鈥搊xidization 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 nonprecious 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.