An ab Initio Investigation of Proton Stability at BaZrO3 Interfaces

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• 作者：Tania Tauer ; Ryan O鈥橦ayre ; J. Will Medlin
• 刊名：Chemistry of Materials
• 出版年：2014
• 出版时间：September 9, 2014
• 年：2014
• 卷：26
• 期：17
• 页码：4915-4924
• 全文大小：484K
• ISSN：1520-5002

文摘

Growing evidence that proton chemistry at the perovskite interface influences both proton conduction and catalyst activity has motivated more thorough examinations of proton behavior in these interfacial environments. This study utilizes density functional theory to examine proton stability at two prominent perovskite interfaces, the perovskite surface and perovskite鈥搈etal heterointerface, to identify opportunities to screen for perovskites with enhanced functionality. An analysis of the perovskite surface revealed fluctuations in proton stability as a function of the depth below the surface that leads to a barrier for proton mobility. The addition of a metal heterointerface can act to decrease this barrier by stabilizing protons near the surface. Finally, an electronic structure parameter, the p-band center, was identified as a useful predictor for proton adsorption energies in uniform perovskite structures, such as the perovskite surface and bulk, where detailed analyses reveal how local characteristics alter proton stability.