Role of transition metal oxides in metal dusting: Density functional study
β Scribed by Hansong Cheng; David B. Reiser; Paul M. Mathias; Sheldon Dean Jr.
- Publisher
- American Institute of Chemical Engineers
- Year
- 1998
- Tongue
- English
- Weight
- 963 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0001-1541
No coin nor oath required. For personal study only.
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## Abstract Density functional calculations were performed to determine equilibrium geometrical structures, transition states and relative energies for M~3~ clusters (M = Nb, Mo, Tc, Ru, Rh, Pd, Ag) reacting with CO, leading to proposed reaction pathways. For the Nb~3~, Mo~3~, and Tc~3~ clusters, t