Theoretical investigation of interactions between palladium and fullerene in polymer

Goclon, Jakub; Winkler, Krzysztof; Margraf, Johannes T.

doi:10.1039/c6ra24822e

Cited by 21 publications

(19 citation statements)

References 62 publications

(86 reference statements)

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“…Our previous studies have presented a comprehensive theoretical description of the 1‐D, 2‐D, and 3‐D structures of fullerene‐palladium polymers . The 3‐D C 60 Pd 3 polymer has an ordered body‐centred cubic (bcc) structure of fullerene units with a slight rhombohedral distortion .…”

Section: Resultsmentioning

confidence: 99%

“…In the bulk, each palladium atom is bonded to two C 60 units and each fullerene cage is octahedrally coordinated by six palladium atoms . The obtained theoretical parameters were used in this study.…”

Section: Resultsmentioning

confidence: 99%

“…Our adopted procedure is schematically explained in Figure a. The supercell representing a 2‐D polymer contained four C 60 Pd 2 units (248 atoms) with a distorted tetrahedral Pd coordination and an equilibrium lattice parameter (d C60Pd2 ) of 22.26 Å . However, the most important issue is the mutual matching of both polymers to maintain periodicity.…”

Section: Resultsmentioning

confidence: 99%

“…Such an approximation is possible, first and foremost, because of the unique structure of the palladium–fullerene polymers. We have previously shown that the Pd–C bonds are very flexible (d C60Pd varies from 11.05 to 11.29 Å for the 1‐D system and the relative total energy changes by less than 0.042 eV). Furthermore, a direct comparison of the total DOS obtained for the 2‐D C 60 Pd 2 system with an equilibrium d C60Pd2 of 22.26 Å and after shrinkage (21.52 Å) shows relatively small changes, as shown in Figure b.…”

Section: Resultsmentioning

confidence: 99%

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Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

Goclon

Winkler

2018

ChemistrySelect

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In this work, the electronic properties of a substituted polypyrrole (PPy−R) deposited on a palladium–fullerene polymer (C60Pd2(‐2Pd)) were obtained by first principles DFT+vdW calculations. By introducing both electron‐withdrawing (COOH) and electron‐donating (NH2) substituents into the polypyrrole chain, we modulated the HOMO and LUMO levels of PPy−R/C60Pd2(‐2Pd). Furthermore, we also determined the influence of the second COOH group in each pyrrole ring and the CH3 group linked to the nitrogen atom on the electronic properties. The calculated data show that the type of substituent, as well as the termination of the palladium–fullerene polymer, strongly influences the band gap. The general picture of the mixed systems reveals that the HOMO corresponds to that of PPy/PPy−R and the LUMO corresponds to that of C60Pd2(‐2Pd). For isolated PPy−R, the substituent strongly influences the relative position of the HOMO and LUMO levels toward the vacuum level, and, based on this fact, we can easily tune the band gap of the mixed systems. For the sake of completeness, all configurations, as well as the corresponding total binding energies, were carefully analysed and compared. The adsorption of PPy(‐R) on the Pd‐terminated C60Pd2 led to the formation of surface Py⋅⋅⋅Pd complexes that have higher binding energies than in the case of the C60‐terminated polymer. Furthermore, composites with two PPy chains on C60Pd2 (‐2Pd) were also studied.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

Goclon

Winkler

2018

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“…PdCl 2 showed piinteractions with C 60 double bonds, and the charge transfer occurred from Pd atoms to the interstitial C atoms of C 60 , which led to the decreasing electron density of Pd 3d . 37 However, the binding energy of Pd 2+ did not change. From the above-mentioned results, it can be seen that PdCl 2 is co-ordinated to TEG to form the water-soluble fullerene-supported PdCl 2 nanocatalyst.…”

Section: Resultsmentioning

confidence: 99%

Highly efficient and recyclable water-soluble fullerene-supported PdCl₂ nanocatalyst in Suzuki–Miyaura cross-coupling reaction

Huo

Zheng

et al. 2018

RSC Adv.

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A water-soluble fullerene-supported PdCl 2 nanocatalyst [C 60 -TEG S /PdCl 2 ] was prepared by coordination of water-soluble fullerene nanoparticles with palladium chloride. In pure water, the catalytic activity of nanocatalyst [C 60 -TEG S /PdCl 2 ] for Suzuki-Miyaura cross-coupling reaction was investigated under different reaction conditions. The results showed that biphenyl compounds could be synthesized in high yields at room temperature using 0.01 mol% of [C 60 -TEG S /PdCl 2 ] as the catalyst and K 2 CO 3 as the base with the reaction time of 4 h. The catalyst was recycled five times, and the yield clearly did not decrease.

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Contribution of Theoretical Calculations to Supported Metal Single‐Atom Catalysis

Navarro‐Ruiz

Poteau

Gerber

et al. 2022

Supported Metal Single Atom Catalysis

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Theoretical investigation of interactions between palladium and fullerene in polymer

Abstract: Applying density functional theory (DFT) calculations, we predict the structural and electronic properties of different types of palladium–fullerene polymers.

Cited by 21 publications

References 62 publications

Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

Highly efficient and recyclable water-soluble fullerene-supported PdCl₂ nanocatalyst in Suzuki–Miyaura cross-coupling reaction

Contribution of Theoretical Calculations to Supported Metal Single‐Atom Catalysis

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Theoretical investigation of interactions between palladium and fullerene in polymer

Abstract: Applying density functional theory (DFT) calculations, we predict the structural and electronic properties of different types of palladium–fullerene polymers.

Cited by 21 publications

References 62 publications

Band Gap Tuning in Composites of Polypyrrole Derivatives and C60Pd3 Polymer as Models for p–n Junction: A First Principle Computational Study

Band Gap Tuning in Composites of Polypyrrole Derivatives and C60Pd3 Polymer as Models for p–n Junction: A First Principle Computational Study

Highly efficient and recyclable water-soluble fullerene-supported PdCl2 nanocatalyst in Suzuki–Miyaura cross-coupling reaction

Contribution of Theoretical Calculations to Supported Metal Single‐Atom Catalysis

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Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

Highly efficient and recyclable water-soluble fullerene-supported PdCl₂ nanocatalyst in Suzuki–Miyaura cross-coupling reaction