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Hydrogenation of CO to Methanol on Ni(110) through Subsurface Hydrogen
- Source :
- Journal of the American Chemical Society. 139(48)
- Publication Year :
- 2017
-
Abstract
- We present a combined theoretical and experimental study of CO hydrogenation on a Ni(110) surface, including studies of the role of gas-phase atomic hydrogen, surface hydrogen, and subsurface hydrogen reacting with adsorbed CO. Reaction mechanisms leading both to methane and methanol are considered. In the reaction involving surface or subsurface hydrogen, we investigate four possible pathways, using density functional theory to characterize the relative energetics of each intermediate, including the importance of further hydrogenation versus C–O bond breaking, where the latter may lead to methane production. The most energetically favorable outcome is the production of methanol along a pathway involving the sequential hydrogenation of CO to a H3CO* intermediate, followed by a final hydrogenation to give methanol. In addition, we find that subsurface hydrogen noticeably alters reaction barriers, both passively and through the energy released by diffusion to the surface. Indeed, the effective reaction barr...
- Subjects :
- Reaction mechanism
Hydrogen
Diffusion
Inorganic chemistry
chemistry.chemical_element
02 engineering and technology
General Chemistry
Bond breaking
010402 general chemistry
021001 nanoscience & nanotechnology
Photochemistry
01 natural sciences
Biochemistry
Catalysis
Methane
0104 chemical sciences
chemistry.chemical_compound
Colloid and Surface Chemistry
Adsorption
chemistry
Density functional theory
Methanol
0210 nano-technology
Subjects
Details
- ISSN :
- 15205126
- Volume :
- 139
- Issue :
- 48
- Database :
- OpenAIRE
- Journal :
- Journal of the American Chemical Society
- Accession number :
- edsair.doi.dedup.....2b2b12ec80381270b903e1384bae621c