Journal
CHEMCATCHEM
Volume 5, Issue 7, Pages 1811-1821Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.201200799
Keywords
alumina; catalysis; CO oxidation; molecular dynamics; oxygen activation; rhodium
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Funding
- Department of Science and Technology (DST), India [SR/FT/CS-024/2009]
- Council of Scientific and Industrial Research (CSIR), India
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The single-atom catalysis of O2 activation and CO oxidation with Rh1 supported on -Al2O3 is investigated here through abinitio molecular dynamics techniques. We scrutinize the molecular details of the mechanism for the full catalytic cycle that involves the oxidation of two CO molecules in succession. The effect of the surface hydration and oxidation state of Rh on the kinetics of O2 activation and CO oxidation is presented. We also report here the catalytic activity of experimentally intercepted RhI(CO)2 on -Al2O3. Furthermore, we delineate the importance of single-atom catalysis by comparing the performance of the Rh6/Al2O3 catalyst. A molecular level understanding of the differential reactivity on hydration, on oxidation, and of a larger Rh cluster size is reported.
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