Publication: Research - peer-review › Journal article – Annual report year: 2011
We use density functional theory calculations to study the oxygen reduction reaction and methanol activation on selenium and sulfur-containing transition metal surfaces. With ruthenium selenium as a starting point, we study the effect of the chalcogen on the activity, selectivity and stability of the catalyst. Ruthenium surfaces with moderate content of selenium are calculated active for the oxygen reduction reaction, and insensitive to methanol. A significant upper limit for the activity of transition metal chalcogenides is estimated.
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- Transition metal chalcogenides, Methanol tolerance, Low-temperature fuel cell catalysis, Density functional theory, Ruthenium selenium