BECAS
SCHULTE Erica Daniela
artículos
Título:
Reactivity of bimetallic nanostructured electrocatalysts for the hydrogen adsorption. An atomistic view
Autor/es:
SCHULTE, E.; SANTOS, E.; QUAINO, P.
Revista:
SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2020 vol. 697
ISSN:
0039-6028
Resumen:
The reactivity and structure of bimetallic nano?arrangements deposited on Au(111) surfaceshave been investigated on the basis of DFT. Several bimetallic nanostructures have been investi- gated: wires and clusters with different Pd:Pt ratios. Modifications in the material reactivity due to electronic, chemical and geometrical effects were evaluated in terms of energetics, charge redis- tribution and the densities of states projected onto the involved atoms to provide a deeper insight into the material behavior. Additionally, we discussed the nanostructure reactivity for the hydrogen reaction by analysis of the behavior of the adsorbed intermediate (Hads).
