Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 111, Issue 33, Pages 12335-12339Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp071091q
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The present density functional theory (DFT) calculations have clearly reproduced the experimental phenomena for low-temperature CO oxidation on the AuNi3(111) alloy surface. Our results indicate that the AuNi3(111) flat surface is also an effective candidate for the catalysis of CO oxidation due to its low activation energy (0.13 eV) compared to Au nanoparticles (0.40 eV), stepped Au(211) (0.46 eV), and supported Au catalysis (0.36 similar to 0.40 eV). Our results also indicate that the catalytic reactivity of CO oxidation is strongly related to the adsorption energy of atomic oxygen, and a possible guide for the design of catalysts is that the metal should have modest adsorption ability for atomic oxygen, like Ni and Pd, rather than too weak, like Pt, or too strong, like Mo.
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