Microcalorimetric study of ethylene adsorption on the Pt{111} surface

Yeo, Yun-Ghi; Stuck, A.; Wartnaby, C.E.; King, David A.

doi:10.1016/0009-2614(96)00787-7

Cited by 69 publications

(70 citation statements)

References 28 publications

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“…The long distance (1.926 Å) for Pt-(H 2 ) indicates that the H 2 moiety is a good leaving group. As a result, loss of H 2 from complex (13) requires an energy of only 11.1 kcal/mol, giving rise to products, Pt(CHCH 3 ) + (15) and H 2 . The overall reaction on the potential energy surface of this pathway is exothermic by 34.0 kcal/mol.…”

Section: Single Dihydrogen Elimination Of Ethanementioning

confidence: 98%

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Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Zhang

et al. 2011

Chemical Physics Letters

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Section: Single Dihydrogen Elimination Of Ethanementioning

confidence: 98%

“…Many researches concerning the reaction of transition-metal platinum with ethane molecule have been published, both experimentally [11][12][13][14][15] and theoretically [16][17][18]. The experimental observation by Allison et al showed that the transition-metal ions can activate C-C and C-H bonds of alkanes [19].…”

Section: Introductionmentioning

confidence: 97%

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Zhang

et al. 2011

Chemical Physics Letters

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“…This can be compared to microcalorimetric studies that suggest an intrinsic Pt-C bond energy of 54-64 kcal/ mol. 41 4.3. Comparison with Experiment for C 2 H y .…”

Section: Heats Of Formation (∆H F )mentioning

confidence: 99%

Chemisorption of (CH_x and C₂H_y) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

Jacob

Goddard

2004

J. Phys. Chem. B

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We used the B3LYP flavor of density functional theory (DFT) to study the chemisorption of all CH x and C 2 H y intermediates on the Pt(111) surface. The surface was modeled with the 35 atom Pt 14.13.8 cluster, which was found to be reliable for describing all adsorption sites. We find that these hydrocarbons all bind covalently (σ-bonds) to the surface, in agreement with the studies by Kua and Goddard on small Pt clusters. In nearly every case the structure of the adsorbed hydrocarbon achieves a saturated configuration in which each C is almost tetrahedral with the missing H atoms replaced by covalent bonds to the surface Pt atoms. Thus, (Pt 3 )-CH prefers a µ 3 hollow site (fcc), (Pt 2 )CH 2 prefers a µ 2 bridge site, and PtCH 3 prefers µ 1 on-top sites. Vinyl leads to (Pt 2 )CH-CH 2 (Pt), which prefers a µ 3 hollow site (fcc). The only exceptions to this model are ethynyl (CCH), which binds as (Pt 2 )CdCH(Pt), retaining a CC π-bond while binding at a µ 3 hollow site (fcc), and HCCH, which binds as (Pt)HCdCH(Pt), retaining a π bond that coordinates to a third atom of a µ 3 hollow site (fcc) to form an off center structure. These structures are in good agreement with available experimental data. For all species we calculated heats of formation (∆H f ) to be used for considering various reaction pathways on Pt(111). For conditions of low coverage, the most strongly bound CH x species is methylidyne (CH, BE ) 146.61 kcal/mol), and ethylidyne (CCH 3 , BE ) 134.83 kcal/mol) among the C 2 H y molecules. We find that the net bond energy is nearly proportional to the number of C-Pt bonds (48.80 kcal/mol per bond) with the average bond energy decreasing slightly with the number of C ligands.

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“…A micro calorimetric study of ethene adsorption was published for Pt(1 1 1) [13] and the stepped surfaces Pt(3 1 1) and Pt(2 1 1) [10]. On the Pt(2 1 1)-surface, different from the Pt(3 1 1)-surface, the formation of quad-r-bound acetylene followed by the formation of ethylidyne was proposed.…”

Section: Introductionmentioning

confidence: 99%

The adsorption of ethene on vicinally stepped electrode surfaces and the effect of temperature

Löffler¹,

Bussar²,

Xiao³

et al. 2009

Journal of Electroanalytical Chemistry

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Microcalorimetric study of ethylene adsorption on the Pt{111} surface

Cited by 69 publications

References 28 publications

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Chemisorption of (CH_x and C₂H_y) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

The adsorption of ethene on vicinally stepped electrode surfaces and the effect of temperature

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Microcalorimetric study of ethylene adsorption on the Pt{111} surface

Cited by 69 publications

References 28 publications

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

The adsorption of ethene on vicinally stepped electrode surfaces and the effect of temperature

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Chemisorption of (CH_x and C₂H_y) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies