Simulation of phenol formation from benzene with a Pd membrane reactor: ab initio periodic density functional study

Orita, Hideo; Itoh, Naotsugu

doi:10.1016/j.apcata.2003.08.001

Cited by 46 publications

(47 citation statements)

References 24 publications

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“…The adsorption is strongest on Rh(111), with a binding energy of 2.79 eV compared to 2.23 eV for Pt(111). Note that these energies are substantially larger than the calculated binding energy of 1.39 eV for phenol on Pd(111) 6 . However, this trend of binding energies is consistent with the trend of calculated C atom binding energies of these surfaces.…”

Section: Computational Detailsmentioning

confidence: 65%

“…8 Furthermore, Orita and Itoh studied phenol on Pd(111), illustrating that also this molecule adsorbs weaker compared to benzene. 6 Due to its chemical stability, phenol is thought to be one of the components most resistant to oxygen removal. 2,9 Furthermore, phenol is a typical intermediate in the deoxygenation reactions of more complicated aromatic oxygen-containing molecules.…”

Section: Introductionmentioning

confidence: 99%

“…[5][6][7][8] For example, Bonalumi and co-workers 7 studied the adsorption of anisole and its derivatives on the Pt(111) surface using density functional theory (DFT) cluster calculations. They concluded that the studied molecules are less strongly bonded to the surface compared to the parent molecule benzene.…”

Section: Introductionmentioning

confidence: 99%

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Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces

Honkela

Björk

Persson

2012

Phys. Chem. Chem. Phys.

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Section: Computational Detailsmentioning

confidence: 65%

Section: Introductionmentioning

confidence: 99%

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Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces

Honkela

Björk

Persson

2012

Phys. Chem. Chem. Phys.

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“…We also used these membranes for the direct synthesis of H 2 O 2 from H 2 and O 2 [36,37], and recently other research groups have investigated them in the same reaction [38,39]. Very interesting results have been also obtained using similar membranes for the catalytic direct oxidation of benzene to phenol [40][41][42][43]. In this system, the active oxygen species is formed on the surface of Pd via the reaction between oxygen and permeated hydrogen from opposite sides of the membrane.…”

Section: Introductionmentioning

confidence: 70%

The influence of the nanostructure on the effect of CO2 on the properties of Pd–Ag thin-film for H2 separation

Abate

Centi

et al. 2011

Applied Catalysis A: General

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Dedicated to the friend Helmut Knözinger on in the occasion of his 75 th birthday for the seminal contribution to the advancement of fundamental knowledge on catalysis. AbstractThe use of co-deposition instead of sequential deposition during the preparation of Pd-Ag thin films by electroless plating deposition leads to two different nanostructures, e.g. a dendritic nanostructure or a more compact and dense film, allowing to analyze the role of this parameter, at equal membrane composition, on the performances. In pure H2 the permeability to hydrogen of the second type of thin films is 3-4 times higher, but the presence of CO2 in the feed changes considerably the performances. The results are tentatively interpreted on the basis of a non-permanent in situ modification of the characteristics of the Pd-Ag thin films, with creation of strains and microholes particularly enhanced for the nanostructure present in the sample prepared by co-deposition. These strains and microholes are suggested to derive from the combined effect of CO2 (with creation of subsurface O and/or C) and of hydrogen diffusion through the thin film, which induces lattice expansion and stress on the nanograins. When the flux of H2 stops, there is a relatively rapid restoring of the initial situation. Scanning electron microscopy (SEM) characterization after the tests in the presence of CO2 indicates the presence of desintering consistently with above indications and the creation of crack like voids.

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“…18,21 Most of these studies reported that while the C-ring of PL and PX was nearly parallel to the surface plane on Cu(110), Ni(111), 12 and Pt(111), 16 PX has tilted geometries on Ag(110) 8 and Mo(110). 6 Scanning tunneling microscopy (STM) showed that the local coverage of PX on Cu(110) results in different ring orientations: nearly parallel for 0.25 and almost normal to the surface plane for 0.33 PX per surface Cu atom.…”

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confidence: 99%

Effect of van der Waals interactions on the chemisorption and physisorption of phenol and phenoxy on metal surfaces

Peköz

Donadio

2016

The Journal of Chemical Physics

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The adsorption of phenol and phenoxy on the (111) surface of Au and Pt has been investigated by density functional theory calculations with the conventional PBE functional and three different non-local van der Waals (vdW) exchange and correlation functionals. It is found that both phenol and phenoxy on Au(111) are physisorbed. In contrast phenol on Pt(111) presents an adsorption energy profile with a stable chemisorption state and a weakly metastable physisorbed precursor. While the use of vdW functionals is essential to determine the correct binding energy of both chemisorption and physisorption states, the relative stability and existence of an energy barrier between them depends on the semi-local approximations in the functionals. The first dissociation mechanism of phenol, yielding phenoxy and atomic hydrogen, has been also investigated, and the reaction and activation energies of the resulting phenoxy on the flat surfaces of Au and Pt were discussed.

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Simulation of phenol formation from benzene with a Pd membrane reactor: ab initio periodic density functional study

Cited by 46 publications

References 24 publications

Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces

Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces

The influence of the nanostructure on the effect of CO2 on the properties of Pd–Ag thin-film for H2 separation

Effect of van der Waals interactions on the chemisorption and physisorption of phenol and phenoxy on metal surfaces

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