TY - JOUR
T1 - Catalytic CO oxidation by Au-Pd core-shell nanoparticles
T2 - A first-principles study
AU - Chen, Hui Lung
AU - Su, Chia Hao
AU - Chen, Hsin Tsung
PY - 2012
Y1 - 2012
N2 - We applied density-functional theory to investigate the CO oxidation catalyzed by the Au38, Au32/Pd6, Pd 32/Au6 and Pd38 nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O-O bond of -OOCO- intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(111) and Au(321) surfaces, the [Pd](Au) and/or [Au](Pd) core-shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation.
AB - We applied density-functional theory to investigate the CO oxidation catalyzed by the Au38, Au32/Pd6, Pd 32/Au6 and Pd38 nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O-O bond of -OOCO- intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(111) and Au(321) surfaces, the [Pd](Au) and/or [Au](Pd) core-shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation.
UR - http://www.scopus.com/inward/record.url?scp=84861576995&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.03.093
DO - 10.1016/j.cplett.2012.03.093
M3 - 文章
AN - SCOPUS:84861576995
SN - 0009-2614
VL - 536
SP - 100
EP - 103
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -