Modeling the intrusion of molecules into graphite: Origin and shape of the barriers

Huber, S.; Probst, Michael

doi:10.1016/j.ijms.2013.12.015

Cited by 5 publications

(3 citation statements)

References 54 publications

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“…As a matter of example of the interest on this and closely related molecules, we mention the recent modeling of the intrusion of molecules into graphite using coronene clusters as model for extended graphene. 30 Very recently too, a quantitative relationship between lattice structure and band gap of polycyclic aromatic hydrocarbons, including coronene, was also theoretically investigated. 31 We also mention the benchmarking of the (long-range corrected) ωB97X-V functional against the binding energy of the parallel-displaced coronene dimer, in order to assure that the functional could be applied to larger systems out of the training set.…”

Section: Introductionmentioning

confidence: 99%

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs

Sancho‐García

Pérez-Jiménez

Olivier

2015

The Journal of Chemical Physics

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We investigate the cohesive energy of crystalline coronene by the dispersion-corrected methods DFT-D2, DFT-D3, and DFT-NL. For that purpose, we first employ bulk periodic boundary conditions and carefully analyze next all the interacting pairs of molecules within the crystalline structure. Our calculations reveal the nature and importance of the binding forces in every molecular pair tackled and provide revised estimates of the effects of two-and three-body terms, leading to accurate results in close agreement with experimental (sublimation enthalpies) reference values. C 2015 AIP Publishing LLC. [http://dx

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Section: Introductionmentioning

confidence: 99%

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs

Sancho‐García

Pérez-Jiménez

Olivier

2015

The Journal of Chemical Physics

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“…To understand the interactions between the carbonaceous material and the chemical species in the SL-based electrolyte (Li + , [TFSA] − , and SL), the structures of the Li + , [TFSA] − , and SL complexes with graphitic carbons and their stabilization energies were studied by performing DFT calculations. Because the carbonaceous materials (KB and MWCNTs) have complicated structures, benzene and certain polycyclic aromatic molecules 45 (naphthalene, pyrene, coronene, and circumcoronene) were selected as carbonaceous material models. The optimized structures of the complexes and the calculated stabilization energies (negative binding energies) of the complexes are summarized in Figures S5−S9.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Carbonaceous-Material-Induced Gelation of Concentrated Electrolyte Solutions for Application in Lithium–Sulfur Battery Cathodes

Motoyoshi

Tsuzuki

et al. 2022

ACS Appl. Mater. Interfaces

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Lithium−sulfur (Li−S) batteries can theoretically deliver high energy densities exceeding 2500 Wh kg −1 . However, high sulfur loading and lean electrolyte conditions are two major requirements to enhance the actual energy density of the Li−S batteries. Herein, the use of carbon-dispersed highly concentrated electrolyte (HCE) gels with sparingly solvating characteristics as sulfur hosts in Li−S batteries is proposed as a unique approach to construct continuous electron-transport and ion-conduction paths in sulfur cathodes as well as achieve high energy density under lean-electrolyte conditions. The sol−gel behavior of carbondispersed sulfolane-based HCEs was investigated using phase diagrams. The sol-to-gel transition was mainly dependent on the amount of the carbonaceous material and the Li salt content. The gelation was caused by the carbonaceous-material-induced formation of an integrated network. Density functional theory (DFT) calculations revealed that the strong cation−π interactions between Li + and the induced dipole of graphitic carbon were responsible for facilitating the dispersion of the carbonaceous material into the HCEs, thereby permitting gel formation at high Li-salt concentrations. The as-prepared carbon-dispersed sulfolane-based composite gels were employed as efficient sulfur hosts in Li−S batteries. The use of gel-type sulfur hosts eliminates the requirement for excess electrolytes and thus facilitates the practical realization of Li−S batteries under lean-electrolyte conditions. A Li−S pouch cell that achieved a high cell-energy density (up to 253 Wh kg −1 ) at a high sulfur loading (4.1 mg cm −2 ) and low electrolyte/sulfur ratio (4.2 μL mg −1 ) was developed. Furthermore, a Li−S polymer battery was fabricated by combining the composite gel cathode and a polymer gel electrolyte.

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“…(c) Barreira de energia para a permeação de H e H 2 através da estrutura representada em (a). Adaptado da referência (HUBER; PROBST, 2013) Figura 34 -Espectro de vibração para o nanotubo fechado com a cadeia de 9 átomos confinada dentro. A curva em vermelho mostra o espectro de vibração da cadeia antes da compressão, que apresenta uma frequência característica de 1850 cm ≠1 .…”

Section: Introductionunclassified

Simulações de sistemas em nanoescala

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Modeling the intrusion of molecules into graphite: Origin and shape of the barriers

Abstract: Graphical abstract

Cited by 5 publications

References 54 publications

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs

Carbonaceous-Material-Induced Gelation of Concentrated Electrolyte Solutions for Application in Lithium–Sulfur Battery Cathodes

Simulações de sistemas em nanoescala

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