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We present density-functional theory calculations of the chemisorption of atomic species O, S, C, H and reaction intermediates OH, SH, and CH n (n = 1, 2, and 3) on M/Ni alloy model catalysts (M = Bi, Mo, Fe, Co, and Cu). The activity of the Ni alloy catalysts for solid-oxide fuel cell (SOFC) anode oxidation reactions is predicted, based on a simple descriptor, i.e., the binding energy of oxygen. First, we find that the binding of undesirable intermediates, such as C and S, can be inhibited and the catalytic activity of planar Ni-based anodes can be tuned towards oxidation by selectively forming a bimetallic surface alloy. In particular, Cu/Ni, Fe/Ni, and Co/Ni anode catalysts are found to be most active towards anode oxidation. On the other hand, the Mo/Ni alloy surface is predicted to be the most.
@article{26fb9cf9-88bf-4ebe-8a40-839ae659e70c,
title={Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from density-functional theory},
author={Wei An and Brett I. Dunlap},
year={2011},
language={en}
}TY - JOUR TI - Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from density-functional theory AU - Wei An AU - Brett I. Dunlap PY - 2011 LA - en ER -
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