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

Dong Hee Lim, Hee Su Kim, Sung Pil Yoon, Jonghee Han, Chang Won Yoon, Sun Hee Choi, SukWoo Nam, Hyung Chul Ham

Research output: Contribution to journalArticle

8 Citations (Scopus)

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 CeO 2 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. This journal is

Original languageEnglish
Pages (from-to)10727-10733
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number22
DOIs
Publication statusPublished - 2014 Jun 14
Externally publishedYes

Fingerprint

Samarium
cerium oxides
samarium
Sulfur
sulfur
Oxygen
oxygen ions
ceric oxide
Fermi level
Adsorption
Density functional theory
availability
tendencies
Availability
Ions
density functional theory
adsorption
oxygen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles. / Lim, Dong Hee; Kim, Hee Su; Yoon, Sung Pil; Han, Jonghee; Yoon, Chang Won; Choi, Sun Hee; Nam, SukWoo; Ham, Hyung Chul.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 22, 14.06.2014, p. 10727-10733.

Research output: Contribution to journalArticle

Lim, Dong Hee ; Kim, Hee Su ; Yoon, Sung Pil ; Han, Jonghee ; Yoon, Chang Won ; Choi, Sun Hee ; Nam, SukWoo ; Ham, Hyung Chul. / Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles. In: Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 22. pp. 10727-10733.
@article{0930ff83e6664598a02d3eeb397333a4,
title = "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 CeO 2 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. This journal is",
author = "Lim, {Dong Hee} and Kim, {Hee Su} and Yoon, {Sung Pil} and Jonghee Han and Yoon, {Chang Won} and Choi, {Sun Hee} and SukWoo Nam and Ham, {Hyung Chul}",
year = "2014",
month = "6",
day = "14",
doi = "10.1039/c4cp00777h",
language = "English",
volume = "16",
pages = "10727--10733",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "22",

}

TY - JOUR

T1 - Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles

AU - Lim, Dong Hee

AU - Kim, Hee Su

AU - Yoon, Sung Pil

AU - Han, Jonghee

AU - Yoon, Chang Won

AU - Choi, Sun Hee

AU - Nam, SukWoo

AU - Ham, Hyung Chul

PY - 2014/6/14

Y1 - 2014/6/14

N2 - 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 CeO 2 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. This journal is

AB - 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 CeO 2 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. This journal is

UR - http://www.scopus.com/inward/record.url?scp=84900797744&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84900797744&partnerID=8YFLogxK

U2 - 10.1039/c4cp00777h

DO - 10.1039/c4cp00777h

M3 - Article

VL - 16

SP - 10727

EP - 10733

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 22

ER -