Journal
JOURNAL OF CATALYSIS
Volume 247, Issue 1, Pages 20-33Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2006.12.021
Keywords
solid oxide fuel cells; coking; carbon adsorption; methane dissociation; nickel catalysts; copper catalysts; alloy catalysts; nickel step-blocking; reaction kinetics; density functional theory
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We studied the dissociation of methane into adsorbed carbon and hydrogen atoms on various surfaces to gain insight into carbon coke formation on solid-oxide fuel cell anodes. Preferred adsorption sites and energies were calculated for CHx (x = 0,..., 3) and H on Ni and Cu (111) planar and (211) stepped surfaces, on Cu-Ni and Cu-Co surface alloys, and on Ni(211) surfaces with step edge sites blocked by Au- and S-promoter atoms. Transition states and kinetic barriers were calculated on Cu(111) and Cu(211) and on the S-Ni(211) surface. Our results are in excellent agreement with existing experimental and theoretical studies, suggesting that copper anodes have very low activity and high resistance to coking, and that step-blocking on the nickel surface can increase the tolerance of nickel-based anodes to carbon coke formation. (c) 2007 Elsevier Inc. All rights reserved.
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