High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts

Autor:	Ping Liu and, Qun Fan, and Martin Devenney, Jens K. Nørskov, Peter Strasser, W. Henry Weinberg
Rok vydání:	2003
Předmět:	Alloy Analytical chemistry engineering.material Electrocatalyst Surfaces Coatings and Films Catalysis Anode chemistry.chemical_compound Adsorption chemistry Chemical engineering Materials Chemistry engineering Density functional theory Methanol Physical and Theoretical Chemistry Ternary operation
Zdroj:	Technical University of Denmark Orbit
ISSN:	1520-5207 1520-6106
Popis:	A comparative study of experimental and theoretical combinatorial and high-throughput screening methods for the development of novel materials is presented. Both methods were applied to the development of new anode fuel cell alloy catalysts with improved CO tolerance. Combinatorial experimental electrocatalysis was performed on a 64-element electrode array. Sputter-deposited ternary thin-film electrocatalysts of composition PtRuM (M = Co,Ni,W) were screened in parallel for their methanol oxidation activity, and their individual geometric and specific chronoamperometric current density were monitored and evaluated against standard PtRu catalysts. Density functional theory calculations of a variety of model ternary PtRuM alloy catalysts yielded detailed adsorption energies and activation barriers. Feeding these thermodynamic and kinetic data into a simple micro kinetic model for the CO electro oxidation reaction, the relative activities of a number of PtRuM ternary alloys were calculated. The experimental a...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b468ad3a823a8eb27febbbc81afbc33b https://doi.org/10.1021/jp030508z Zobrazit plný text záznamu