Pt-3d alloys have been used as cathode electrocatalysts for hydrogen fuel cells due to improved catalytic properties and reduced Pt usage over monometallic Pt catalysts.  In recent years a number of studies have concluded disordered Pt-3d phases to be inferior to their ordered counterparts in terms of catalytic activity and durability, although earlier studies reached opposite conclusions, and there is a lack of fundamental understanding for why ordered Pt-3d alloys should necessarily be more active than the disordered phases or vice versa.  To shed light on this issue we have performed periodic density functional theory calculations with approximate slab models and in the virtual crystal approximation for H adsorption on ordered and disordered Pt-Ni alloys of various compositions. The lattice constant of the disordered A1 Pt-Ni phase varies continuously with the Pt mole fraction between the values for monometallic Pt and Ni, and so does the hydrogen adsorption energy. Our results generate a better understanding of the structure-activity trends of Pt-Ni alloys, and suggest a basis for further optimization of the catalytic properties of Pt-Ni alloys.

Hydrogen adsorption on ordered vs. disordered Pt-Ni alloys

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.