Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles
- Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles
- Dong-Hee Lim; 김희수; 윤성필; 한종희; 윤창원; 최선희; 남석우; 함형철
- DFT; CeO2; Sm; Sulfur tolerance; SOFC
- Issue Date
- Physical chemistry chemical physics : PCCP
- VOL 16, NO 22, 10727-10733
- 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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