Journal
CHEMCATCHEM
Volume 4, Issue 1, Pages 100-111Publisher
WILEY-BLACKWELL
DOI: 10.1002/cctc.201100298
Keywords
CO oxidation; copper; density functional calculations; gold; metal oxides; reaction mechanism; silver
Categories
Funding
- National Natural Science Foundation of China [20273034, 20673063]
- TianHe-1 supercomputer
Ask authors/readers for more resources
CO oxidation on the IB group metals [Cu(111), Ag(111), and Au(111)] and corresponding metal oxides [Cu2O(100), Ag2O(100), and Au2O(100)] has been studied by means of density functional theory calculations with the aim to shed light on the reaction mechanism and catalytic activity of metals and metal oxides. The calculated results show that 1) the molecular oxygen mechanism is favored on Ag(111) and Au(111), but the atomic oxygen mechanism is favored on Cu(111); 2) the metal-terminated metal oxide shows very low activity for CO oxidation; 3) the lattice oxygen can react either with gas phase CO or the absorbed CO molecule on oxygen-terminated metal oxides; and 4) the reaction barrier for CO oxidation follows the order of M2O(100)O
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available