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Efficient hydrogena...
Efficient hydrogenation over single-site bimetallic RuSn clusters
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- Paz-Borbon, Lauro Oliver, 1982 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Hellman, Anders, 1974 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Thomas, J. M. (author)
- University Of Cambridge
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- Grönbeck, Henrik, 1966 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- Royal Society of Chemistry (RSC), 2013
- 2013
- English.
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In: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 15:24, s. 9694-9700
- Related links:
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http://dx.doi.org/10...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Hydrogenation of ethene to ethane over single-site RuN and (RuSn)(N) clusters is investigated using Density Functional Theory calculations. The critical transition state barrier, namely the last hydrogenation step, correlates linearly for RuN with the adsorption energies of the reactants. Addition of Sn to the Ru-clusters breaks this relation and allows for lower reaction barriers. In general, Sn is found to have pronounced effects on the geometrical and electronic properties of RuN clusters with N
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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