Oxygen adsorption on the Ag/La 1-xSr xMnO 3(0 0 1) catalysts surfaces: A first-principles study

Yongjun Zhou; Zhe Lü; Bo Wei; Xingbao Zhu; Xiqiang Huang; Wei Jiang; Wenhui Su

doi:10.1016/j.jpowsour.2012.02.097

Oxygen adsorption on the Ag/La _1-xSr _xMnO ₃(0 0 1) catalysts surfaces: A first-principles study

Yongjun Zhou, Zhe Lü^*, Bo Wei, Xingbao Zhu, Xiqiang Huang, Wei Jiang, Wenhui Su

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

The oxygen adsorption on Ag/LSM(0 0 1) catalysts surfaces has been investigated using first-principles density functional theory calculations. The most favorable oxygen adsorption sites are found to be atop surface Mn atoms on the MnO ₂-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(0 0 1) surface. The calculated adsorption energies for Ag atom demonstrate that the Ag adsorption at O site is much more favorable than Mn site. The atomic relaxation results indicate that Ag doping produces a strong local perturbation and a large effect on the surface properties. No significant improvement for oxygen adsorption is found due to Ag doping. However, the O ₂ adsorption energy increases from 0.495 eV to 0.937 eV due to the pre-adsorbed Ag. It is pre-adsorbed Ag that facilitates O ₂ adsorption on surface. The bond length and bond population of O ₂ molecule indicate that Ag atom facilitates O ₂ molecule dissociative adsorption. The adsorbed Ag on LSM strengthens its activity as SOFCs cathode by acting as an active center at the surface.

Original language	English
Pages (from-to)	158-162
Number of pages	5
Journal	Journal of Power Sources
Volume	209
DOIs	https://doi.org/10.1016/j.jpowsour.2012.02.097
Publication status	Published - 1 Jul 2012
Externally published	Yes

Keywords

Ag catalytic
First-principles calculations
Oxygen adsorption
Solid oxide fuel cells

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@article{92835c981e9445a09b69533438ad6c08,

title = "Oxygen adsorption on the Ag/La 1-xSr xMnO 3(0 0 1) catalysts surfaces: A first-principles study",

abstract = "The oxygen adsorption on Ag/LSM(0 0 1) catalysts surfaces has been investigated using first-principles density functional theory calculations. The most favorable oxygen adsorption sites are found to be atop surface Mn atoms on the MnO 2-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(0 0 1) surface. The calculated adsorption energies for Ag atom demonstrate that the Ag adsorption at O site is much more favorable than Mn site. The atomic relaxation results indicate that Ag doping produces a strong local perturbation and a large effect on the surface properties. No significant improvement for oxygen adsorption is found due to Ag doping. However, the O 2 adsorption energy increases from 0.495 eV to 0.937 eV due to the pre-adsorbed Ag. It is pre-adsorbed Ag that facilitates O 2 adsorption on surface. The bond length and bond population of O 2 molecule indicate that Ag atom facilitates O 2 molecule dissociative adsorption. The adsorbed Ag on LSM strengthens its activity as SOFCs cathode by acting as an active center at the surface.",

keywords = "Ag catalytic, First-principles calculations, Oxygen adsorption, Solid oxide fuel cells",

author = "Yongjun Zhou and Zhe L{\"u} and Bo Wei and Xingbao Zhu and Xiqiang Huang and Wei Jiang and Wenhui Su",

year = "2012",

month = jul,

day = "1",

doi = "10.1016/j.jpowsour.2012.02.097",

language = "English",

volume = "209",

pages = "158--162",

journal = "Journal of Power Sources",

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TY - JOUR

T1 - Oxygen adsorption on the Ag/La 1-xSr xMnO 3(0 0 1) catalysts surfaces

T2 - A first-principles study

AU - Zhou, Yongjun

AU - Lü, Zhe

AU - Wei, Bo

AU - Zhu, Xingbao

AU - Huang, Xiqiang

AU - Jiang, Wei

AU - Su, Wenhui

PY - 2012/7/1

Y1 - 2012/7/1

N2 - The oxygen adsorption on Ag/LSM(0 0 1) catalysts surfaces has been investigated using first-principles density functional theory calculations. The most favorable oxygen adsorption sites are found to be atop surface Mn atoms on the MnO 2-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(0 0 1) surface. The calculated adsorption energies for Ag atom demonstrate that the Ag adsorption at O site is much more favorable than Mn site. The atomic relaxation results indicate that Ag doping produces a strong local perturbation and a large effect on the surface properties. No significant improvement for oxygen adsorption is found due to Ag doping. However, the O 2 adsorption energy increases from 0.495 eV to 0.937 eV due to the pre-adsorbed Ag. It is pre-adsorbed Ag that facilitates O 2 adsorption on surface. The bond length and bond population of O 2 molecule indicate that Ag atom facilitates O 2 molecule dissociative adsorption. The adsorbed Ag on LSM strengthens its activity as SOFCs cathode by acting as an active center at the surface.

AB - The oxygen adsorption on Ag/LSM(0 0 1) catalysts surfaces has been investigated using first-principles density functional theory calculations. The most favorable oxygen adsorption sites are found to be atop surface Mn atoms on the MnO 2-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(0 0 1) surface. The calculated adsorption energies for Ag atom demonstrate that the Ag adsorption at O site is much more favorable than Mn site. The atomic relaxation results indicate that Ag doping produces a strong local perturbation and a large effect on the surface properties. No significant improvement for oxygen adsorption is found due to Ag doping. However, the O 2 adsorption energy increases from 0.495 eV to 0.937 eV due to the pre-adsorbed Ag. It is pre-adsorbed Ag that facilitates O 2 adsorption on surface. The bond length and bond population of O 2 molecule indicate that Ag atom facilitates O 2 molecule dissociative adsorption. The adsorbed Ag on LSM strengthens its activity as SOFCs cathode by acting as an active center at the surface.

KW - Ag catalytic

KW - First-principles calculations

KW - Oxygen adsorption

KW - Solid oxide fuel cells

UR - https://www.scopus.com/pages/publications/84858975205

U2 - 10.1016/j.jpowsour.2012.02.097

DO - 10.1016/j.jpowsour.2012.02.097

M3 - Article

AN - SCOPUS:84858975205

SN - 0378-7753

VL - 209

SP - 158

EP - 162

JO - Journal of Power Sources

JF - Journal of Power Sources

ER -

Oxygen adsorption on the Ag/La _1-xSr _xMnO ₃(0 0 1) catalysts surfaces: A first-principles study

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Keywords

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