Production of hydroxyl on polycrystalline nickel studied by thermal desorption/laser-induced fluorescence

Keiser, Joseph T.; Hoffbauer, Mark A.; Lin, Ming‐Chang

doi:10.1021/j100258a040

Cited by 25 publications

(7 citation statements)

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“…Compared to these metals, nickel (Ni) has the catalytic ability of dissociating H 2 O into OH and H [7]. In addition, its hydroxide compounds (NieOH) are widely used [8]. Furthermore, Ni is selected as a catalyst for some reactions, such as partial oxidation [9e11], steam reforming [12e15], methanation [16e18], water gas shift (WGS) [19e21] and oxidative steam reforming [22e26].…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of water adsorption and dissociation on Ni(111) surface during oxidative steam reforming and water gas shift processes

Wang

2015

Journal of the Energy Institute

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Section: Introductionmentioning

confidence: 99%

A theoretical study of water adsorption and dissociation on Ni(111) surface during oxidative steam reforming and water gas shift processes

Wang

2015

Journal of the Energy Institute

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“…It has the catalytic ability of dissociating water into OH and H, 3 and its hydroxide compounds ͑Ni-OH͒ are widely used ͑see Ref. 6 and references therein͒. Furthermore, Ni is a good catalyst not only for the dissociation of methane CH 4 ͑Ref.…”

Section: Introductionmentioning

confidence: 99%

Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations

Pozzo

Carlini

Rosei

2007

The Journal of Chemical Physics

113

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The dissociation and formation of water on the Rh(111) and Ni(111) surfaces have been studied using density functional theory with generalized gradient approximation and ultrasoft pseudopotentials. Calculations have been performed on 2x2 surface unit cells, corresponding to coverages of 0.25 ML, with spot checks on 3x3 surface unit cells (0.11 ML). On both surfaces, the authors find that water adsorbs flat on top of a surface atom, with binding energies of 0.35 and 0.25 eV, respectively, on Rh(111) and Ni(111), and is free to rotate in the surface plane. Barriers of 0.92 and 0.89 eV have to be overcome to dissociate the molecule into OH and H on the Rh(111) and Ni(111) surfaces, respectively. Further barriers of 1.03 and 0.97 eV need to be overcome to dissociate OH into O and H. The barriers for the formation of the OH molecule from isolated adsorbed O and H are found to be 1.1 and 1.3 eV, and the barriers for the formation of the water molecule from isolated adsorbed OH and H are 0.82 and 1.05 eV on the two surfaces. These barriers are found to vary very little as coverage is changed from 0.25 to 0.11 ML. The authors have also studied the dissociation of OH in the presence of coadsorbed H or O. The presence of a coadsorbed H atom only weakly affects the energy barriers, but the effect of O is significant, changing the dissociation barrier from 1.03 to 1.37 and 1.15 eV at 0.25 or 0.11 ML coverage on the Rh(111) surface. Finally, the authors have studied the dissociation of water in the presence of one O atom on Rh(111), at 0.11 ML coverage, and the authors find a barrier of 0.56 eV to dissociate the molecule into OH+OH.

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“…adsorbed on the surfaces of transition metals such (1×2) and (1×3) patterns on Ag(110) by metastable de-excitation spectroscopy (MDS ) and as Ni [3][4][5][6], Pd [6][7][8], Ru [9,10], Pt [11][12][13][14][15][16], Rh [6,17], etc. Compared with transition metal surangle-resolved UPS (ARUPS) studies.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and disproportionation reaction of OH on Ag surfaces: dipped adcluster model study

Nakatsuji

1999

Surface Science

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The adsorption and surface disproportionation reactions of OH on various silver surfaces were studied by the dipped adcluster model (DAM ) combined with ab initio HF and MP2 methods. Our studies show that OH binds strongly to Ag surfaces; the adsorption energies were calculated to be 118.3 kcal mol−1 at the short bridge site on Ag(110), 108.6 kcal mol−1 at the fourfold hollow site on Ag(100), and 97.3 kcal mol−1 at the threefold hollow site on Ag(111). The H-O axis is preferentially perpendicular to the surface for OH on Ag(100) and Ag(111), but tilts about 50°along the [001] azimuthal orientation on Ag(110). The Ag 4d orbital plays an important role in adsorbing OH, whose molecular orbital analysis is described. Coadsorption of OH at the nearest fourfold sites on Ag (100) is stable with the H-O axis perpendicular to the surface; an inclined OH structure is proposed for the coadsorption of OH at the bridge sites and it is shown to be very reactive regarding the surface disproportionation reaction of OH. The structures and energy surfaces for the disproportionation reaction of OH to form H 2 O on Ag(100) are presented. The present study provides clear information regarding the adsorption, coadsorption and disproportionation of OH on Ag surfaces.

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Production of hydroxyl on polycrystalline nickel studied by thermal desorption/laser-induced fluorescence

Cited by 25 publications

References 0 publications

A theoretical study of water adsorption and dissociation on Ni(111) surface during oxidative steam reforming and water gas shift processes

A theoretical study of water adsorption and dissociation on Ni(111) surface during oxidative steam reforming and water gas shift processes

Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations

Adsorption and disproportionation reaction of OH on Ag surfaces: dipped adcluster model study

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