Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 131, Issue 36, Pages 12874-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja9044482
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- National Computing Facilities (NCF) [SH-067-08]
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The mechanism of CO dissociation is a fundamental issue in the technologically important Fischer-Tropsch (F-T) process that converts synthesis gas into liquid hydrocarbons. In the present study, we propose that on a corrugated Ru surface consisting of active sixfold (i.e., fourfold + twofold) sites, direct CO dissociation has a substantially lower barrier than the hydrogen-assisted paths (i.e., via HCO or COH intermediates). This proves that the F-T process on corrugated Ru surfaces and nanoparticles with active sixfold sites initiates through direct CO dissociation instead of hydrogenated intermediates.
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