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Article: Research from D.C. Sorescu et al has provided new information about physical chemistry.
- Article from:
- Chemicals & Chemistry
- Article date:
- July 3, 2009
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According to recent research from the United States, "A systematic analysis of the adsorption properties of CO on a set of seven low Miller index surfaces ((010) 0.25, (11 (1) over bar) 0.00, (110) 0.00, (111) 0.00, (11 (1) over bar) 0.50, (110) 0.50, and (100) 0.00)) of the Hagg iron carbide (Fe5C2) phase has been performed. Calculations were based on spin-polarized plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA)."
"Three general groups of adsorption configurations have been identified corresponding to CO binding exclusively to surface Fe atoms (Fe-only states), to mixed Fe and C(s) atoms (mF-C states), and ...