Journal
CATALYSIS LETTERS
Volume 81, Issue 3-4, Pages 153-156Publisher
SPRINGER
DOI: 10.1023/A:1016560502889
Keywords
density functional theory; CO adsorption; CO dissociation; steps; methanation; Fischer-Tropsch synthesis; rhodium catalysis; structure sensitivity
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Using periodic self-consistent density functional calculations it is shown that the barrier for CO dissociation is similar to120 kJ/mol lower on the stepped Rh(211) surface than on the close-packed Rh(111) surface. The stepped surface binds molecular CO and the dissociation products more strongly than the flat surface, but the effect is considerably weaker than the effect of surface structure on the dissociation barrier. Our findings are compared with available experimental data, and the consequences for CO activation in methanation and Fischer-Tropsch reactions are discussed.
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