Adsorption of thiophene on Ni(100), Cu(100), and Pd(100) surfaces: ab initio periodic density functional study

Orita, Hideo; Itoh, Naotsugu

doi:10.1016/j.susc.2003.12.014

Cited by 49 publications

(57 citation statements)

References 26 publications

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“…The hybridization of the C atom dictates the tilting angle of the C H axis with respect to the C 2 C 3 C 4 C 5 plane in the adsorbed states, that is, the sp 3 hybridization of C leads to a larger tilting angle than the sp 2 hybridization. Similar situations were also observed in thiophene on Ni(1 0 0) [33,34], Ni(1 1 0) [30], Cu(1 0 0) [34], Pd(1 0 0) [34] and Pt(1 1 1) [16]. In addition, the sp 3 hybridization of the C 2 and C 5 atoms in flat.2 and flat.3 extrudes the S atom from the C 2 C 3 C 4 C 5 plane.…”

Section: Discussionsupporting

confidence: 70%

Theoretical insight into the desulfurization of thiophene on Pt(110): A density functional investigation

Zhu

Guo

et al. 2012

Journal of Molecular Catalysis A: Chemical

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Section: Discussionsupporting

confidence: 70%

Theoretical insight into the desulfurization of thiophene on Pt(110): A density functional investigation

Zhu

Guo

et al. 2012

Journal of Molecular Catalysis A: Chemical

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“…Although there appear to be no published DFT (or experimental structure determination) studies of thiophene adsorption on Pd(111), an investigation has been published on Pd(100), also covering Ni(100) and Cu(100) [20]. On Pd(100), at least, a stable molecular chemisorbed state of thiophene exists with the molecular plane essentially parallel to the surface, and the calculations indicate a similar out-of plane displacement of the H atoms.…”

Section: General Discussion and Conclusionmentioning

confidence: 99%

The structure and bonding of furan on Pd(111)

2010

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The structure and bonding of molecular furan, C 4 H 4 O, on Pd(111) has been investigated using density functional theory (DFT) calculations and the results compared with those of a recent experimental investigation using scanned-energy mode photoelectron diffraction (PhD). The DFT results confirm the orientation of the molecular plane to be essentially parallel to the surface and show a clear energetic preference for one of the two possible structures identified in the PhD study, namely that with the molecule centred over the hollow sites of the surface. Two slightly different geometries at the hollow sites are found to be essentially energetically equivalent; in both cases, one Pd surface atom bonds to two C atoms, while two other Pd atoms each bond to one C atom. These structures differ in that in one case the pair of C atoms bonding to a single Pd atom are both β-C (C atoms not bonded to O in the furan molecule), whereas in the second case this pair of C atoms comprises one β-C and one α-C (adjacent to the O atom in furan). In both structures the C-Pd bonding is accompanied by displacements of the H and O atoms away from the surface and out of the molecular plane and local C-Pd coordination consistent with a rehybridisation of the C bonding to sp 3 character.

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“…Coincidentally, Orita and Itoh [50] have conducted DFT calculations of the adsorption of thiophene on Ni(100), Cu(100) and Pd(100) surfaces. They report that the highest heat of adsorption of thiophene is on Ni, followed closely by Pd, and much farther by Cu (i.e., -2.8, -2.2, and -0.47 eV for Ni(100), Pd(100) and Cu(100) surfaces, respectively).…”

Section: Comparative Analysis Of the Furfural Conversion On Cu Pd Anmentioning

confidence: 99%

Hydrodeoxygenation of Furfural Over Supported Metal Catalysts: A Comparative Study of Cu, Pd and Ni

2011

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The hydrodeoxygenation of furfural has been investigated over three different metal catalysts, Cu, Pd and Ni supported on SiO 2 , on a continuous-flow reactor under atmospheric pressure of hydrogen in the 210-290°C temperature range. The distribution of products is a strong function of the metal catalyst used. High selectivity to furfuryl alcohol is obtained over Cu/SiO 2 , with the formation of only small amounts of 2-methyl furan at the highest reaction temperature studied. In contrast to Cu catalyst, the conversion of furfural over Pd/SiO 2 mainly produces furan by decarbonylation. Furan can further react with hydrogen to form tetrahydrofuran (THF). Finally, on Ni/SiO 2 catalysts ring opening products (butanal, butanol and butane) can be obtained in significant amounts. The different product distributions are explained in terms of the strength of interaction of the furan ring with the metal surface and the type of surface intermediates that each metal is able to stabilize.

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Adsorption of thiophene on Ni(100), Cu(100), and Pd(100) surfaces: ab initio periodic density functional study

Cited by 49 publications

References 26 publications

Theoretical insight into the desulfurization of thiophene on Pt(110): A density functional investigation

Theoretical insight into the desulfurization of thiophene on Pt(110): A density functional investigation

The structure and bonding of furan on Pd(111)

Hydrodeoxygenation of Furfural Over Supported Metal Catalysts: A Comparative Study of Cu, Pd and Ni

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