Heterocyclization of acetylene on sulfied palladium surface

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Title:	Heterocyclization of acetylene on sulfied palladium surface
Authors:	Chang, Shuwei Yu, Chungshung Yang, Fongming Chung, Youjen Chen, Yungchi Tsai, Chiitang
Contributors:	化學系
Keywords:	thiophene palladium desulfurization ab initio
Date:	2012-09-19
Issue Date:	2013-12-24 14:03:20 (UTC+8)
Abstract:	The mechanism of a heterocyclization reaction in which acetylene extract sulfur from the palladium (111) surface in the form of thiophene has been studied by theoretical calculation. The periodic density functional theory (DFT) computations were performed with the Vienna ab initio simulation package (VASP). There are two competitive pathways for the surface production of thiophene. The one with dimeriztation of C2H2(a) to form C4H4(a) as an intermediate is prefer to that with SC2H2(a) as an intermediate, activation energies 23.21 kcal/mol vs. 23.49 lca;/mol. These theoretical results are consistent with experimental results in the literature. Since the desorption energy of thiophene on Pd(111) is larger than the activation energy of the surface formation of thiophene, gas-phase thiophene production is rate limited by thiophene desorption from palladium surface, in contrast to surface thiophene formation which is limited by the dimerization of acetylene to C4H4(a).
Relation:	2012 1st International Conference on Material Chemistry: Theoretical, Cpmputationa and Experimental Perspectives p.36
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] conference paper

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