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

Literature Information

Publication Date 2014-04-01
DOI 10.1039/C4CP00777H
Impact Factor 3.676
Authors

Hee Su Kim, Sung Pil Yoon, Jonghee Han, Chang Won Yoon, Sun Hee Choi, Suk Woo Nam, Hyung Chul Ham


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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