Theory of Methane Dehydrogenation on Pt{110}(1 × 2). Part I:  Chemisorption of CHx(x= 0 −3)

Petersen, Melissa A.; Jenkins, Stephen J.; King, David A.

doi:10.1021/jp037880z

Cited by 63 publications

(80 citation statements)

References 90 publications

(184 reference statements)

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“…The photochemical hydrogenation of methyl radical on Pt(1 1 1) has been investigated with AR-TPD [17]. More recently, the dissociative chemisorption of methane and dissociative intermediates, CH x (x = 0-3), on Pt{1 1 0}(1 · 2) has been studied extensively with molecular beam techniques [18], and DFT calculations [19,20].…”

Section: Introductionmentioning

confidence: 99%

A DFT investigation of methane molecular adsorption on Pt(100)

Moussounda

Haroun²,

M’Passi-Mabiala

et al. 2005

Surface Science

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Section: Introductionmentioning

confidence: 99%

A DFT investigation of methane molecular adsorption on Pt(100)

Moussounda

Haroun²,

M’Passi-Mabiala

et al. 2005

Surface Science

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“…It is clear from the results that the short-bridge configuration is the most stable one. This has been also shown for another carbene species (CH 2 ), when adsorbed on different metal surfaces [53][54][55][56][57].…”

Section: Stability Of the Interaction Modes Of The Cxymentioning

confidence: 55%

“…7. King et al [57] showed a similar strong orbital interaction of the CH 2 fragment with Pt atoms at the same adsorption site on the Pt(110)(1 9 2) reconstructed surface.…”

Section: Binding Energymentioning

confidence: 87%

Theoretical Study of the Stability of Carbene Intermediates Formed During the Hydrodechlorination Reaction of the CF x Cl4−x Family on the Pd(110) Surface

2009

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In the present work the stability of the species CCl 2 , CFCl, CF 2 and CHF, which are produced during the hydrodechlorination reaction of the CF x Cl 4-x family, have been investigated on the Pd(110) surface by applying ab initio periodic Density Functional Theory. The most stable configuration for these carbenes on this surface is the short-bridge. Hollow positions have not been found as stationary points in most of the cases. For the chlorinated fragments, the optimisation of these hollow positions resulted in partial or full dechlorinated fragments. The most stable configuration for the carbenes (short-bridge) was compared to the least stable one (top) within different surface conditions in order to verify any change in this stability trend. Both geometries are equally affected by the surface modifications for most of the carbenes. The shortbridge is, however, more sensitive to the coverage increase in the CHF case. CHF has the strongest binding energy to the Pd(110) surface, whilst CF 2 has the least one. The stability trend of CHF, CFCl and CF 2 helped to better understand the selectivity of the hydrodechlorination reaction of the mono carbon CFC's, for example, the suggestion that CF 2 is the most important intermediate on the hydrodechlorination of CF 2 Cl 2 was confirmed by the calculations.

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“…The insertion of carbon into molybdenum lattice could increase the Mo Mo distance, which would change the electron redistribution of Mo atoms in a manner, and cause the d-band contraction. Thus, Mo 2 C presents similar electronic structure to the transition metals and exhibits similar catalytic activity [44]. In this study, both phases of Mo 2 C have demonstrated high catalytic activities for ethane hydrogenolysis.…”

Section: Electronic Structure Analysismentioning

confidence: 59%