Methanethiol decomposition on nickel(100)

Castro, Miguel E.; Ahkter, S.; Golchet, A.; White, J. M.; Sahin, T.

doi:10.1021/la00049a023

Cited by 40 publications

(39 citation statements)

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“…absorption near-edge structure (XANES) [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] for instance, while not sacrificing accuracy.…”

Section: O Imentioning

confidence: 99%

“…The formation of methyl thiolate, CH3S , is the well-established first step in the thermal decomposition of methanethiol, CH3SH, on most metal surfaces [1][2][3][4][5][6][7][8][9][10]. Several chemically distinct states of sulfur have been identified from the S 2p core-level photoemission peaks following CH3S adsorption, leading to the conclusion that these different S 2p signals arise from different CHaS adsorption states.…”

Section: Introductionmentioning

confidence: 99%

“…On Ni(lll) the same trend is found. Large sulfur coverages cause a surface reconstruction that changes the sulfur adsorption site from a three-fold to a four-fold site, which causes an increase in the S 2p binding energy [1][2][3][4][5][6][7][8][9][10][11][12][13]. In these cases, a variety of structural probes have been used to verify the sulfur adsorption site and thereby establish the relationship between adsorption site and binding energy.…”

Section: Introductionmentioning

confidence: 99%

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The adsorption site and orientation of CH3S and sulfur on Ni(001) using angle-resolved X-ray photoelectron spectroscopy

et al. 1997

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Photoelectron diffraction from the S 2p core level has been used to determine the adsorption site and orientation of sulfur and methyl thiolate (CH3S) on Ni(001) by comparing the experimental data with the results of multiple scattering calculations. The theory was initially checked for atomic S, which is known to adsorb in the four-fold hollow site on Ni(001), and the results corresponded to the correct geometry. Comparison of calculated spectra with the experimental data indicates that chemisorbed atomic sulfur is located at 1.30___0.01 A above the first layer of nickel atoms on the (001) plane. At 100 K, CH3S adsorbs in the fourfold site on Ni(001), where the C-S bond is proposed to be oriented along the surface normal on Ni(001). A comparison between calculated and experimental results demonstrate that the C-S bond in adsorbed methyl thiolate is oriented perpendicular to the surface and is 1.85-t-0.1 _A long.

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“…absorption near-edge structure (XANES) [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] for instance, while not sacrificing accuracy.…”

Section: O Imentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The adsorption site and orientation of CH3S and sulfur on Ni(001) using angle-resolved X-ray photoelectron spectroscopy

et al. 1997

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“…The sulfur loads in petroleum fuels branch into various compounds, most notably, thiols, disulfides, sulfides, and thiophenes . Interaction of methanethiol (CH 3 SH) with numerous surfaces were thoroughly investigated from many perspectives on different metallic surfaces, Fe(100), Cu(111), Cu(100), Pt(111), and Ni(100) …”

Section: Introductionmentioning

confidence: 99%

“…Generally, the CH 3 SH molecule adsorbs through its sulfur atom, whereas the methyl group points outward from the surface . Experimentally, adsorption of the methanethiol molecule on metal surfaces was shown to result in the fission of the S─H bond at relatively low temperatures, most notably on the surfaces of Ni(100), Fe(100), Cu(100), Ni(111), and Ni(110) . Using high‐resolution energy electron loss spectroscopy (HREELS), the thiomethoxy (CH 3 S) adduct was identified on Fe(100), Pt(111), Cu(100), and Ni(110) surfaces and by ultraviolet photoelectron spectroscopy (UPS) on the Ni(100) surface.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and dissociation of the methanethiol (CH₃SH) molecule on the Fe(100) surface

Saraireh

Altarawneh

Tarawneh

2019

Surface & Interface Analysis

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These contributions explore interaction modes between the methanethoil (CH3SH) molecule and the Fe(100) surface via implementing accurate density functional theory (DFT) calculations with the inclusion of van der Waals corrections. We consider three adsorption sites over the Fe(100) surface, namely, top(T), bridge (B), and hollow (H) sites as potential catalytic active sites for the molecular and dissociative adsorption of the CH3SH molecule. The molecular adsorption structures are found to occupy either B or T sites with former sites holding higher stability by 0.17 eV. The inclusion of van der Waals corrections refound to slightly alter adsorption energies. For instance, adsorption energies increased by ~0.18 and ~0.21 eV for B and T structure, respectively, in reference to values obtained by the plain generalized gradient approximation (GGA) functional. A stability ordering of the dissociation products was found to follow the sequence (CH4, S) > (CH3, S, H) > (─SCH3, H) > (─CH3, SH). The differential charge density distributions were examined to underpin prominent electronic contributing factors. Direct fission of C─S bond in the CH3SH molecule attains exothermic values in the range 2.0 to 2.1 eV. The most energetically favorable sites for the surface‐mediated fission of the thiol's S─H bond correspond to the structure where the ─SCH3 and H are both situated on hollow sites with an adsorption energy of −2.43 eV. Overall, we found that inclusion of van der Waals functional to change the binding energies more noticeably in case of dissociative adsorption structures. The results presented herein should be instrumental in efforts that aim to design stand‐alone Fe desulfurization catalysts.

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3.8.5.1 Background

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Adsorbed Layers on Surfaces

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Methanethiol decomposition on nickel(100)

Cited by 40 publications

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The adsorption site and orientation of CH3S and sulfur on Ni(001) using angle-resolved X-ray photoelectron spectroscopy

The adsorption site and orientation of CH3S and sulfur on Ni(001) using angle-resolved X-ray photoelectron spectroscopy

Adsorption and dissociation of the methanethiol (CH₃SH) molecule on the Fe(100) surface

3.8.5.1 Background

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Methanethiol decomposition on nickel(100)

Cited by 40 publications

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The adsorption site and orientation of CH3S and sulfur on Ni(001) using angle-resolved X-ray photoelectron spectroscopy

The adsorption site and orientation of CH3S and sulfur on Ni(001) using angle-resolved X-ray photoelectron spectroscopy

Adsorption and dissociation of the methanethiol (CH3SH) molecule on the Fe(100) surface

3.8.5.1 Background

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Adsorption and dissociation of the methanethiol (CH₃SH) molecule on the Fe(100) surface