期刊
CATALYSIS LETTERS
卷 81, 期 3-4, 页码 153-156出版社
SPRINGER
DOI: 10.1023/A:1016560502889
关键词
density functional theory; CO adsorption; CO dissociation; steps; methanation; Fischer-Tropsch synthesis; rhodium catalysis; structure sensitivity
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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