Química Nova | |
Interação de átomos leves com clusters de metais de transição | |
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】
CC BY-NC
All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License
【 预 览 】
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