| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5423219 | Surface Science | 2011 | 10 Pages |
Abstract
⺠A study of CO adsorption on α-Al2O3(0001) surface computationally by the DFT-GGA method and on α-Al2O3 powder experimentally by FTIR was conducted. ⺠The adsorption energy of CO of 0.52 eV at ¼ monolayer coverage decreased to 0.4 eV at full coverage due to structural changes. ⺠The vibrational frequency of ν CO was found blue shifted both computationally and by experiment with respect to gas phase. ⺠The blue shift with respect to gas phase CO decreased with increasing coverage. ⺠The isosteric heat of adsorption on powder Al2O3 was found to be about ½ that computed using DFT-GGA on the (0001) model surface.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
C. Rohmann, J.B. Metson, H. Idriss,