Please use this identifier to cite or link to this item:
https://doi.org/10.1016/j.susc.2006.05.059
DC Field | Value | |
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dc.title | Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(1 1 1) | |
dc.contributor.author | Saeys, M. | |
dc.contributor.author | Reyniers, M.-F. | |
dc.contributor.author | Neurock, M. | |
dc.contributor.author | Marin, G.B. | |
dc.date.accessioned | 2014-06-17T07:35:33Z | |
dc.date.available | 2014-06-17T07:35:33Z | |
dc.date.issued | 2006-08-15 | |
dc.identifier.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. https://doi.org/10.1016/j.susc.2006.05.059 | |
dc.identifier.issn | 00396028 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/63443 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.susc.2006.05.059 | |
dc.source | Scopus | |
dc.subject | Catalysis | |
dc.subject | Chemisorption | |
dc.subject | Density functional calculations | |
dc.subject | Hydrocarbons | |
dc.type | Article | |
dc.contributor.department | CHEMICAL & BIOMOLECULAR ENGINEERING | |
dc.description.doi | 10.1016/j.susc.2006.05.059 | |
dc.description.sourcetitle | Surface Science | |
dc.description.volume | 600 | |
dc.description.issue | 16 | |
dc.description.page | 3121-3134 | |
dc.description.coden | SUSCA | |
dc.identifier.isiut | 000240413000008 | |
Appears in Collections: | Staff Publications |
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