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Title: Further Theoretical Evidence for Hydrogen-Assisted CO Dissociation on Ru(0001)

Extensive calculations based on spin-polarized density functional theory were carried out to examine how CH{sub x} are formed from the dissociation of CO on Ru(0001) in the presence of hydrogen. Common pathways, such as the direct CO dissociation and H-assisted route leading to HCO or COH, including alternative routes that involve the formation of HCOH and CH{sub 2}O, were examined. The reaction energy and barrier for each elementary step were calculated. The calculations show that the carbide mechanism is not the main reaction pathway for the conversion of CO on Ru(0001). Complementary microkinetic simulations utilizing results from first-principles quantum mechanical calculations indicate that a branch starting from the hydrogenation of CO to HCOH (via COH intermediate) and subsequent C–O bond cleavage is more plausible.
Authors:
Publication Date:
OSTI Identifier:
1129907
Report Number(s):
NETL-PUB-685
Resource Type:
Journal Article
Resource Relation:
Journal Name: JOURNAL OF PHYSICAL CHEMISTRY C; Journal Volume: 117; Journal Issue: 40
Research Org:
National Energy Technology Laboratory - In-house Research
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY