Surface structures of S on Pd(111)

Speller, S.; Rauch, T.; Bömermann, J.; Borrmann, Peter; Heiland, W.

doi:10.1016/s0039-6028(99)00808-0

Cited by 42 publications

(41 citation statements)

References 17 publications

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“…The adsorption energy of sulfur atom on Mo 2 C(001) surface is weaker than that on Mo(100) of 185.85 kcal/mol, while much stronger than that on Fe(100) of 66.74 kcal/mol [14]. These results are also consistent with the experiment observations that S atoms remain on the surface even for the temperatures in excess of 800 K [55][56][57]. The binding energy between S and Mo 2 C(001) surface is much stronger than that SH/Mo 2 C(001) and H 2 S/Mo 2 C(001) (77.20 kcal/mol, 26.12 kcal/mol, respectively) at their most stable adsorption sites, indicating that the thermodymic driving force is large for H 2 S dissociation on Mo 2 C(001) surface.…”

Section: Speciessupporting

confidence: 88%

“…Sulfuhydryl (SH): There are a number of experimental studies of H 2 S decomposition on sulfided Pd(111) [56][57][58], and Mo(100) [7,8]. It was found that at room temperature, H 2 S dissociates quickly on Pd(111) surface giving rise to absorbed S species [59].…”

Section: Speciesmentioning

confidence: 99%

“…It was found that at room temperature, H 2 S dissociates quickly on Pd(111) surface giving rise to absorbed S species [59]. Sulfhydryl is extremely unstable and a short lived intermediate.…”

Section: Speciesmentioning

confidence: 99%

See 2 more Smart Citations

Adsorption and dissociation of H2S on Mo2C(001) surface-A first-principle study

Guo

Liu

et al. 2015

Applied Surface Science

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Section: Speciessupporting

confidence: 88%

Section: Speciesmentioning

confidence: 99%

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Adsorption and dissociation of H2S on Mo2C(001) surface-A first-principle study

Guo

Liu

et al. 2015

Applied Surface Science

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“…51,52 The search of such structures would require addressing much lower coverages than in the present work, which using the method at hand would need prohibitively large supercells. Nevertheless, the fact that the S atoms prefer positions close to the steps suggests the possible formation of S stripes along the step edges.…”

Section: Figmentioning

confidence: 96%

Ab initiostudies of stepped Pd surfaces with and without S

et al. 2003

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We have performed a comprehensive first-principles study of the electronic and geometric structure of a set of clean and S covered vicinal Pd surfaces of ͑111͒ and ͑110͒, namely Pd͑211͒, Pd͑331͒, Pd͑320͒, and Pd͑551͒, each having three-atom wide terraces. The trends in the multilayer relaxation patterns can generally be explained on the basis of charge smoothening which makes the vicinals of Pd͑110͒ prone to larger and deeper relaxations in comparison to the Pd͑111͒ counterparts. A range of adsorption energies for preferred adsorption sites for S is found on all four surfaces, with Pd͑320͒ being the most receptive. We show that the adsorbate can have considerable effect on multilayer relaxations and registry of the substrate atoms. We discuss the nature of the S-Pd bonding and how this bonding is affected by the surface geometry and coordination. We relate the poisoning effect of S to the changes in the electronic structure of the substrate atoms.

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“…Because the lattice parameter of Cu (0.361 nm) is smaller than that of Pd (0.389 nm), the areal density of S atoms for any given overlayer configuration would structure. [41][42][43][44][45][46] In the 3 configuration, S atoms are bound in three-fold hollow surface sites without subsurface occupancy. At temperatures above 400 K, a complex Pd(111)-( 7 × 7)R19-S (herein " 7") overlayer forms [41-43, 45, 46].…”

Section: S-uptake By the Cu X Pd 1-x Csafmentioning

confidence: 99%