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Title: Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(1 1 1)
Authors: Saeys, M. 
Reyniers, M.-F.
Neurock, M.
Marin, G.B.
Keywords: Catalysis
Density functional calculations
Issue Date: 15-Aug-2006
Citation: Saeys, M., Reyniers, M.-F., Neurock, M., Marin, G.B. (2006-08-15). Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(1 1 1). Surface Science 600 (16) : 3121-3134. ScholarBank@NUS Repository.
Abstract: The adsorption of 1,3-cyclohexadiene, 1,4-cyclohexadiene, cyclohexene and cyclohexane on Pt(1 1 1) was studied using ab initio density functional theory. For 1,3-cyclohexadiene three adsorption modes were distinguished: bridge 1,2-di-σ/3,4-π, hollow 1,4-di-σ/2,3-π and bridge 1,4-di-σ/2,3-π with adsorption energies of -155, -147 and -75 kJ/mol, respectively. Three stable adsorption modes were also identified for 1,4-cyclohexadiene: bridge quadra-σ, hollow di-σ/π and bridge di-π with adsorption energies of -146 kJ/mol, -142 kJ/mol and -88 kJ/mol, respectively. Cyclohexene was found to adsorb in six modes: 4 di-σ and 2 π-adsorption modes. The preferred configuration was found to be boat di-σ with an adsorption energy of -81 kJ/mol. The three other di-σ adsorption modes have comparable adsorption energies, ranging from -64 to -69 kJ/mol. Molecular strain and C{single bond}Pt bonding energies are used to elucidate stability trends. Cyclohexane is found to adsorb only at the hollow site whereby the axial hydrogen atoms are positioned over surface Pt-atoms with an adsorption energy of -37 kJ/mol. The calculations correctly predict the weakening of the axial C{single bond}H bonds and provide a possible explanation for the large shift in the vibrational frequencies. © 2006 Elsevier B.V. All rights reserved.
Source Title: Surface Science
ISSN: 00396028
DOI: 10.1016/j.susc.2006.05.059
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