Interação de átomos leves com clusters de metais de transição
Density Functional Theory (DFT) calculations on the interactions of small atoms (H, C, O, and S) on first-row transition metal clusters were performed. The results show that the adsorption site may vary between the metal surface and the edge of the cluster. The adsorption energies, adatom-nearest neighbor and adatom-metal plane distances were also determined. Finally, the authors present a discussion about the performance of these metals as anodes on solid oxide fuel cells. The results obtained agree with empirical data, indicating that the theoretical model used is adequate
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| Main Authors: | , , , , |
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| Format: | Digital revista |
| Language: | Portuguese |
| Published: |
Sociedade Brasileira de Química
2011
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900008 |
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