First‐Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO3. Issue 12 (1st June 2017)

• Record Type: Journal Article
• Authors: Blanck, Dimitri; Berrier, Elise; Paul, Jean‐François
• Is Part Of: ChemCatChem. Volume 9:Issue 12(2017)
• Page Start: 2383
• Page End: 2389
• Publication Date: 2017-06-01
• Subjects: density functional calculations -- heterogeneous catalysis -- perovskites -- surface analysis -- water chemistry; Catalysis -- Periodicals; 541.39505
• DOI: 10.1002/cctc.201700110
• Languages: English
• ISSNs: 1867-3880

Abstract

Abstract: A systematic comparison of surface energy values computed over a series of possible surfaces and terminations exposed by lanthanum orthoferrite (LaFeO3 ) was performed for elucidating the nature of the exposed surfaces of LaFeO3 ‐based three way catalysts. Surface reconstruction of polar surfaces was attempted, which did change the ranking of the most stable surfaces. Indeed, the non‐polar (1 2 1) and (1 0 0) surfaces were found to remain the most stable ones in vacuum. The relative stability of surfaces was also questioned when a partial pressure of water was applied, as is expected under the operating conditions of three‐way catalysis. Our results show that the predominance of (1 2 1) and (1 0 0) surfaces is even strengthened upon water exposure. Abstract : Surface enquiries : Wulff construction of LaFeO3 nanocrystals under a partial pressure of water (0.15 bar) at 0 K (left) and 1000 K (right), showing the clear prevalence of (1 2 1) and (1 0 0) surfaces.