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First-principles ca...
First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface
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- Fu, Qiang (författare)
- KTH,Teoretisk kemi
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Yang, Jinlong (författare)
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- AIP Publishing, 2009
- 2009
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 131:15
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Adsorption and dehydrogenation processes of trans-2-butene molecule on the Pd(110) surface have been studied by density functional theory calculations. Different adsorption configurations of the reactant, the dehydrogenated product, and the most favorable reaction pathway have been determined. The calculated energy barrier agrees well with the value deduced from experiments. It is found that the reactant molecule must undergo a rotation before the C-H bond cleavage, and surface Pd atoms are involved in the dehydrogenation reaction through the formation of the Pd-C-H three-membered metallacycle. Our calculations have not only provided reliable interpretation for various experimental observations but also shed more light on the dynamics of the reaction processes.
Nyckelord
- scanning tunneling microscope
- total-energy calculations
- wave
- basis-set
- ab-initio
- 1
- 3-butadiene
- selectivity
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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