Interaction of small atoms with transition metal clusters

Química Nova

Medeiros, Marta E¹  Machuca-Herrera, Juan Omar¹  Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brasil¹  Cassús, Eduardo Pires¹  Petrobras, Rio de Janeiro, Brasil¹  Machado, Sérgio de Paula¹  Garrido, Francisco M. S¹ 

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

DOI  :  10.1590/S0100-40422011000900008

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown