Title

Rational Design of Competitive Electrocatalysts for Hydrogen Fuel Cells

Authors

Authors

S. Stolboy;M. A. Ortigoza

Comments

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Abbreviated Journal Title

J. Phys. Chem. Lett.

Keywords

OXYGEN REDUCTION REACTION; SURFACE ALLOYS; MONOLAYER; PLATINUM; CATALYSTS; METALS; TRENDS; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary; Physics, Atomic, Molecular & Chemical

Abstract

The large-scale application of one of the most promising clean and renewable sources of energy, hydrogen fuel cells, still awaits efficient and cost-effective electrocatalysts for the oxygen reduction reaction (ORR) occurring on the cathode. We demonstrate that truly rational design renders electrocatalysts possessing both qualities. By unifying the knowledge on surface morphology, composition, electronic structure, and reactivity, we solve that trimetallic sandwich-like structures are an excellent choice for optimization. Their constituting species are expected to couple synergistically yielding reaction-environment stability, cost-effectiveness, and tunable reactivity. This cooperative-action concept enabled us to predict two advantageous ORR electrocatalysts: Pd/Fe/W(110) and Au/Ru/W(110). Density functional theory calculations of the reaction free-energy diagrams suggest that these materials are more active toward ORR than the so-far best Pt-based catalysts. Our designing concept advances also a general approach for engineering advanced materials.

Journal Title

Journal of Physical Chemistry Letters

Volume

3

Issue/Number

4

Publication Date

1-1-2012

Document Type

Article

Language

English

First Page

463

Last Page

467

WOS Identifier

WOS:000300644800002

ISSN

1948-7185

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