Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles

Title
Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles
Authors
Dong-Hee Lim김희수윤성필한종희윤창원최선희남석우함형철
Keywords
DFT; CeO2; Sm; Sulfur tolerance; SOFC
Issue Date
2014-06
Publisher
Physical chemistry chemical physics : PCCP
Citation
VOL 16, NO 22, 10727-10733
Abstract
The role of samarium (Sm) 4f states and Sm-perturbed O 2p states in determining the sulfur tolerance of Sm-doped CeO2 was elucidated by using the density functional theory (DFT) + U calculation. We find that the sulfur tolerance of Sm-doped CeO2 is closely related to the modification of O 2p states by the strong interaction between Sm 4f and O 2p states. In particular, the availability of unoccupied O 2p states near the Fermi level is responsible for enhancing the sulfur tolerance of Sm-doped CeO2 compared to the pure CeO2 by increasing the activity of the surface lattice oxygen toward sulfur adsorption, by weakening the interaction between Sm–O, and by increasing the migration tendency of the subsurface oxygen ion toward the surface.
URI
http://pubs.kist.re.kr/handle/201004/47596
ISSN
14639076
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KIST Publication > Article
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