Interação de átomos leves com clusters de metais de transição

Química Nova

Eduardo Pires Cassús²  Sérgio De Paula Machado¹  Francisco M. S Garrido¹  Marta E Medeiros¹  Juan Omar Machuca-herrera¹ 

[1] ,Petrobras CENPES Rio de Janeiro RJ ,Brasil

关键词: density functional theory;    solid oxide fuel cells;    transition metal;   

DOI  :  10.1590/S0100-40422011000900008

来源: SciELO

【 摘 要 】

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

【 授权许可】

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