Adsorption of Naphthalene and Quinoline on Pt, Pd and Rh: A DFT Study

Santarossa, Gianluca; Iannuzzi, Marcella; Vargas, Ângelo; Baiker, Alfons

doi:10.1002/cphc.200700534

Cited by 51 publications

(71 citation statements)

References 64 publications

(171 reference statements)

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“…Santarossa et al (2008) determined a very similar adsorption energy of 1.31 eV per molecule for naphthalene on Pt{111} within their slab calculations of (6 × 6) overlayers. Additional calculations for adsorption on Pt{111}, Pd{111} and Rh{111} were performed within a cluster-based approach, and although exhibiting some finite size effects nevertheless give an interesting insight into chemical trends; adsorption energies of 1.51, 1.29 and 2.86 eV per molecule were calculated for the three substrates, respectively (Santarossa et al 2008).…”

Section: (A) Naphthalenementioning

confidence: 90%

“…The adsorption of naphthalene (two fused benzene rings, C 10 H 8 ) was first studied via DFT on Pt{111} by Morin et al (2004b) and on Pt{111}, Pd{111} and Rh{111} by Santarossa et al (2008).…”

Section: (A) Naphthalenementioning

confidence: 99%

“…Additional calculations for adsorption on Pt{111}, Pd{111} and Rh{111} were performed within a cluster-based approach, and although exhibiting some finite size effects nevertheless give an interesting insight into chemical trends; adsorption energies of 1.51, 1.29 and 2.86 eV per molecule were calculated for the three substrates, respectively (Santarossa et al 2008). In line with the findings of Morin et al (2004a) for benzene, the work of Santarossa et al (2008) reveals a substantially higher adsorption energy for naphthalene on Rh{111} when compared with either Pt{111} or Pd{111}.…”

Section: (A) Naphthalenementioning

confidence: 99%

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Aromatic adsorption on metals via first-principles density functional theory

2009

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We review first-principles calculations relevant to the adsorption of aromatic molecules on metal surfaces. Benzene has been intensively studied on a variety of substrates, providing an opportunity to comment upon trends from one metal to another. Meanwhile, calculations elucidating the adsorption of polycyclic aromatic molecules are more sparse, but nevertheless yield important insights into the role of non-covalent interactions. Heterocyclic and substituted aromatic compounds introduce the complicating possibility of electronic and steric effects, whose relative importance can thus far only be gauged on a case-by-case basis. Finally, the coadsorption and/or reaction of aromatic molecules is discussed, highlighting an area where the predictive power of theory is likely to prove decisive in the future.

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Section: (A) Naphthalenementioning

confidence: 90%

Section: (A) Naphthalenementioning

confidence: 99%

Section: (A) Naphthalenementioning

confidence: 99%

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Aromatic adsorption on metals via first-principles density functional theory

2009

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“…Actually, the desirable features for such simulations are large surface areas, in order to accommodate reactants, products, and possible surface functionalities, as well as the inclusion of finite temperature effects through the generation of molecular dynamics trajectories. 40,41 Moreover, basis sets constituted of localized orbitals are normally preferred for the description and the interpretation of the surface chemistry in terms of molecular orbitals, whereas the use of PW can become rather inefficient for systems containing large empty regions.…”

Section: Introductionmentioning

confidence: 99%

Modeling bulk and surface Pt using the “Gaussian and plane wave” density functional theory formalism: Validation and comparison to k-point plane wave calculations

Santarossa¹,

Vargas²,

Iannuzzi³

et al. 2008

The Journal of Chemical Physics

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We present a study on structural and electronic properties of bulk platinum and the two surfaces (111) and (100) comparing the Gaussian and plane wave method to standard plane wave schemes, normally employed for density functional theory calculations on metallic systems. The aim of this investigation is the assessment of methods based on the expansion of the Kohn-Sham orbitals into localized basis sets and on the supercell approach, in the description of the metallicity of Pt. Electronic structure calculations performed at Gamma-point only on supercells of different sizes, from 108 up to 864 atoms, are compared to the results obtained for the unit cell of four Pt atoms where the k-point expansion of the wave function over Monkhorst-Pack grids up to (10x10x10) has been employed. The evaluation of the two approaches with respect to bulk properties is done through the calculation of the equilibrium lattice constant, the bulk modulus, and the total and the d-projected density of states. For the Pt(111) and Pt(100) surfaces, we consider the relaxation of the first layers, the surface energies, the work function, the total density of states, as well as the center and filling of the d bands. Our results confirm that the accuracy of two approaches in the description of electronic and structural properties of Pt is equivalent, providing that consistent supercells and k-point meshes are used. Moreover, we estimate the supercell size that can be safely adopted in the Gaussian and plane wave method in order to obtain the same reliability of previous theoretical studies based on well converged plane wave calculations available in literature. The latter studies, in turn, set the level of agreement with experimental data. In particular, we obtain excellent agreement in the evaluation of the density of states for either bulk and surface systems, and our data are also in good agreement with previous works on Pt reported in literature. We conclude that Gaussian and plane wave calculations, with simulation cells of 400-800 atoms, can be safely used in the study of chemistry related problems involving transition metal surfaces. We present a study on structural and electronic properties of bulk platinum and the two surfaces ͑111͒ and ͑100͒ comparing the Gaussian and plane wave method to standard plane wave schemes, normally employed for density functional theory calculations on metallic systems. The aim of this investigation is the assessment of methods based on the expansion of the Kohn-Sham orbitals into localized basis sets and on the supercell approach, in the description of the metallicity of Pt. Electronic structure calculations performed at ⌫-point only on supercells of different sizes, from 108 up to 864 atoms, are compared to the results obtained for the unit cell of four Pt atoms where the k-point expansion of the wave function over Monkhorst-Pack grids up to ͑10ϫ 10ϫ 10͒ has been employed. The evaluation of the two approaches with respect to bulk properties is done through the calculation of the equilibrium latt...

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“…Among the 7 contaminants, propene (C 3 H 6 ) and naphthalene (C 10 H 8 ) are the ones for which C = C double bond interactions are expected, with the molecules bonded to the Pt surface through a C = C bridge configuration [14,15]. However, differences in behavior are also expected, due to the differences in molecule structure (e.g., the linear structure of C 3 H 6 vs. the rigid, aromatic structure of C 10 H 8 ) and adsorption energy on Pt surface (-89.7 kJ mol −1 for C 3 H 6 and -126 kJ mol −1 for C 10 H 8 ) [15,16]. According to our earlier paper [10], the maximum annual concentration on a 24 h average basis for propene and naphthalene are 0.1 and 0.05 ppm C, respectively.…”

Section: Introductionmentioning

confidence: 99%