Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4961508
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan [15H02299]
- Grant Agency VEGA [2018914]
- APVV [0076-11, 0492-11]
- Computing Center of the Slovak Academy of Sciences [ITMS 26230120002, 26210120002]
- Grants-in-Aid for Scientific Research [15H02299] Funding Source: KAKEN
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We describe a new mechanism for creation of catalytically active sites in porous gold. Samples of porous gold prepared by de-alloying Al2Au exhibit a clear correlation between the catalytic reactivity towards CO oxidation and structural defects in the fcc lattice of Au. We have found that on the stepped {211} surfaces quite common twin boundary defects in the bulk structure of porous gold can form long close-packed rows of atoms with the coordination number CN = 6. DFT calculations confirm that on these low-coordinated Au sites dioxygen chemisorbs and CO oxidation can proceed via the Langmuir-Hinshelwood mechanism with the activation energy of 37 kJ/mol or via the CO-OO intermediate with the energy barrier of 19 kJ/mol. The existence of the twins in porous gold is stabilized by the surface energy. Published by AIP Publishing.
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