Issue 22, 2014

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
22 Feb 2014
Accepted
01 Apr 2014
First published
01 Apr 2014

Phys. Chem. Chem. Phys., 2014,16, 10727-10733

Author version available

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

D. Lim, H. S. Kim, S. P. Yoon, J. Han, C. W. Yoon, S. H. Choi, S. W. Nam and H. C. Ham, Phys. Chem. Chem. Phys., 2014, 16, 10727 DOI: 10.1039/C4CP00777H

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