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First‐Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO 3
Author(s) -
Blanck Dimitri,
Berrier Elise,
Paul JeanFrançois
Publication year - 2017
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201700110
Subject(s) - orthoferrite , polar , crystallite , materials science , surface energy , catalysis , surface (topology) , chemical engineering , nanotechnology , chemistry , composite material , metallurgy , physics , mathematics , organic chemistry , geometry , magnetization , quantum mechanics , astronomy , magnetic field , engineering
Abstract A systematic comparison of surface energy values computed over a series of possible surfaces and terminations exposed by lanthanum orthoferrite (LaFeO 3 ) was performed for elucidating the nature of the exposed surfaces of LaFeO 3 ‐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.