TY - JOUR
T1 - The interaction of noble metal with La1-xSr xMnO3 (001) surface and catalytic role for oxygen adsorption
T2 - A density functional theory study
AU - Zhou, Y.
AU - Lü, Z.
AU - Wei, B.
AU - Zhu, X.
AU - Yang, D.
AU - Jiang, W.
AU - Su, W.
PY - 2012/12
Y1 - 2012/12
N2 - Adsorption mechanisms of noble metals (Ag, Pd, Pt) on MnO 2-terminated (001) surface and their catalytic role for oxygen adsorption have been investigated using the first-principles density functional theory calculations. The analysis of the adsorption energies reveals that the energetically favorable configuration for Ag and Pd adsorption is at the O site, whereas one for Pt adsorption is at the Mn site. Pt atom exhibits the largest adsorption energy, followed by Pd and Ag atoms. Both bond population and PDOS (partial density of states) analysis confirm the formation of adatom-O-Mn bonds. Adsorption is accompanied by a charge transfer between adatoms and surface atoms. Significantly, we predict that the order on the increase of O2 adsorption energy follows the Pd > Ag > Pt due to pre-adsorbed noble metal atoms. The calculated bond length and bond population of O2 molecule demonstrate that pre-adsorbed noble metal atoms facilitates O 2 molecule dissociate to O atoms, thus contributing to the surface oxygen diffusion process. Our calculations identify an important catalytic role of noble metal in LSM-based catalysts, which may improve electrochemical performance for SOFCs cathodes.
AB - Adsorption mechanisms of noble metals (Ag, Pd, Pt) on MnO 2-terminated (001) surface and their catalytic role for oxygen adsorption have been investigated using the first-principles density functional theory calculations. The analysis of the adsorption energies reveals that the energetically favorable configuration for Ag and Pd adsorption is at the O site, whereas one for Pt adsorption is at the Mn site. Pt atom exhibits the largest adsorption energy, followed by Pd and Ag atoms. Both bond population and PDOS (partial density of states) analysis confirm the formation of adatom-O-Mn bonds. Adsorption is accompanied by a charge transfer between adatoms and surface atoms. Significantly, we predict that the order on the increase of O2 adsorption energy follows the Pd > Ag > Pt due to pre-adsorbed noble metal atoms. The calculated bond length and bond population of O2 molecule demonstrate that pre-adsorbed noble metal atoms facilitates O 2 molecule dissociate to O atoms, thus contributing to the surface oxygen diffusion process. Our calculations identify an important catalytic role of noble metal in LSM-based catalysts, which may improve electrochemical performance for SOFCs cathodes.
KW - First-Principles Calculations
KW - Metal Atom Adsorption
KW - Noble Metal Catalysts
KW - Oxygen Adsorption
KW - Solid Oxide Fuel Cells
UR - https://www.scopus.com/pages/publications/84873828283
U2 - 10.1002/fuce.201200061
DO - 10.1002/fuce.201200061
M3 - Article
AN - SCOPUS:84873828283
SN - 1615-6846
VL - 12
SP - 1048
EP - 1055
JO - Fuel Cells
JF - Fuel Cells
IS - 6
ER -