Adsorption of CO on Pt(111) and Pt 6(111) × (111) studied by high resolution electron energy loss spectroscopy and thermal desorption spectroscopy

Hopster, H.; Ibach, H.

doi:10.1016/0039-6028(78)90164-4

Cited by 292 publications

(111 citation statements)

References 14 publications

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“…showed that the high Miller index stepped surfaces expose two additional adsorption sites for CO adsorption that do not exist on the flat low Miller index surfaces [1]. They proposed that one is on top of a step edge and the other is on the terrace near the step, in other words, at the bottom of the step edges.…”

Section: Comparison Of Co Adsorption On Low and High Miller Index Pt mentioning

confidence: 99%

Ethyl iodide decomposition on Cu(111) and Cu(221)

Sung

Gellman

2004

Surface Science

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Ethyl iodide decomposition on the Cu(1 1 1) and Cu(2 2 1) surfaces has been studied using thermal desorption spectroscopy and high resolution electron energy loss spectroscopy. On both surfaces ethyl iodide decomposes to produce ethyl groups and adsorbed iodine atoms. The ethyl groups decompose by b-hydride elimination to desorb as ethylene leaving adsorbed iodine atoms. The kinetics of b-hydride elimination on the Cu(2 2 1) surface are similar to those on the Cu(1 1 0) surface suggesting that the ethyl groups are reacting at the (1 1 0) step edges rather than on the (1 1 1) terraces. Vibrational spectra of the iodine atoms remaining on the surfaces after decomposition of the ethyl groups have been used to probe the iodine binding sites and to corroborate predictions based on density functional theory that the iodine atoms bind to the tops of the step edges. Iodine atoms on Cu(1 1 1) exhibit vibrational modes at 130 and 235 cm À1 that we assign empirically to in-plane and out-of-plane vibrations, respectively, of iodine atoms adsorbed at fcc sites on the (1 1 1) plane. On the stepped Cu(2 2 1) surface an additional peak appears at 80 cm À1 arising from iodine adsorbed at the step edges. The fact that this mode is at a lower frequency than the in-plane mode on the Cu(1 1 1) surface suggests that the iodine atom is adsorbed at the top of the step edge where its motion is unconstrained. These experimental results are consistent with the theoretical prediction that iodine atoms adsorb at the top of the step edges on the Cu(2 2 1) surface.

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Section: Comparison Of Co Adsorption On Low and High Miller Index Pt mentioning

confidence: 99%

Ethyl iodide decomposition on Cu(111) and Cu(221)

Sung

Gellman

2004

Surface Science

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“…The binding energy of CO depends on the Pt surface structure. From surfaces with the low Mille r indices CO desorbs in a relatively broad signal, between 300 K and 550 K, in temperature programmed desorption (TPD) spectra [2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

“…at ~ 400 and ~ 500 K [6][7][8], which have been assigned to the (111)-like terraces and low -coordination sites, respectively. A similar assignment was applied for supported Pt particles [9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

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CO adsorption and dissociation on iron oxide supported Pt particles

et al. 2009

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Abstract. We studied CO adsorption on Pt part icles deposited on well-ordered Fe3O4 (111) thin films grown on Pt(111) by temperature programmed desorption (TPD). A highly stepped Pt(111) surface produced by ion sputter ing and annealing at 600 K was studied for comparison. Structural characterization was performed by scanning tunneling microscopy and Auger electron spectroscopy. The TPD spectra revealed that in addition to the desorption peaks at ~ 400 and ~ 480 K, assigned to CO adsorbed on Pt(111) facets and low -coordination sites respectively, the Pt nanoparticles annealed at 600 K exhibit a desorption state at ~ 270 K.This state is assigned to initial stages of strong metal-support interaction resulting in partial Fe-Pt intermixing. On both Pt/Fe 3 O 4 (111) and stepped Pt(111) surfaces CO is found to dissociate at 500 K. The results suggest that CO dissociation and carbon accumulation occur on the low-coordinated Pt sites.

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“…27 According to the low-energy electron diffraction (LEED) and electron energy loss spectroscopy (EELS) analysis, [28][29][30][31] CO resides on the atop site of Pt(111), singly coordinated to one Pt atom. It was noted that increasing the energy difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) might cure this problem of DFT, [32][33][34] and that this could be achieved by using hybrid functionals.…”

Section: Introductionmentioning

confidence: 99%

The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem

2016

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The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied. The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt (111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license

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Adsorption of CO on Pt(111) and Pt 6(111) × (111) studied by high resolution electron energy loss spectroscopy and thermal desorption spectroscopy

Cited by 292 publications

References 14 publications

Ethyl iodide decomposition on Cu(111) and Cu(221)

Ethyl iodide decomposition on Cu(111) and Cu(221)

CO adsorption and dissociation on iron oxide supported Pt particles

The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem

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