Interação de átomos leves com clusters de metais de transição


Autoria(s): Cassús,Eduardo Pires; Machado,Sérgio de Paula; Garrido,Francisco M. S; Medeiros,Marta E; Machuca-Herrera,Juan Omar
Data(s)

01/09/2011

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