Abstract
Experimental and theoretical studies of adsorption of methyl on hematite (0 0 0 1) were carried out using a novel source of the methyl radicals, TPD, AES, QMS, LEED and density functional theory. The crystal surface was not very well characterized experimentally, due to the possible co-existence of several phases and tendency to form magnetite overlayers. Thus observed weak methyl adsorption could be tentatively assigned to defect sites. DFT pseudopotential supercell band structure calculations on clean and adsorbed idealized surfaces predict that the partially oxidized "ferryl structure" has largest adsorption energy, and that regular sites could also adsorb methyl radicals. Embedded-cluster models were used to extract local bonding information and details of electronic structure.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2874-2885 |
| Number of pages | 12 |
| Journal | Surface Science |
| Volume | 600 |
| Issue number | 14 |
| DOIs | |
| State | Published - Jul 15 2006 |
Funding
This research is supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, Grant No. DE-FG02-03ER15457. The work of JJJ was also supported by the MRSEC program of the National Science Foundation (DMR-0076097) through the Materials Research Center of Northwestern University.
Keywords
- Adsorption sites
- DFT
- Hematite
- Methyl radical
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry