Interação de átomos leves com clusters de metais de transição
Data(s) |
01/09/2011
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Resumo |
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 |
Formato |
text/html |
Identificador |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900008 |
Idioma(s) |
pt |
Publicador |
Sociedade Brasileira de Química |
Fonte |
Química Nova v.34 n.9 2011 |
Palavras-Chave | #density functional theory #solid oxide fuel cells #transition metal |
Tipo |
journal article |