DFT study on binding of single and double methane with aromatic hydrocarbons and graphene: stabilizing CH…HC interactions between two methane molecules

Lazare, Jovian; Daggag, Dalia; Dinadayalane, T. C.

doi:10.1007/s11224-020-01657-y

Cited by 9 publications

(6 citation statements)

References 84 publications

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“…Though adsorption energies calculated using finite models may differ from adsorption energies calculated for an infinite graphite sheet represented by periodic boundary conditions, we expect qualitative agreement regarding the predicted stable geometries. Binding energies calculated for methane interacting with coronene have previously been shown to be within a few tenths of an eV to the binding energies predicted for methane interacting with much larger polyaromatic hydrocarbons (consisting of hundreds of atoms), indicating that coronene is sufficiently large to qualitatively model adsorption on infinite graphene sheets [22].…”

Section: Quantum Chemistry Methodsmentioning

confidence: 76%

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

et al. 2022

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Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.

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Section: Quantum Chemistry Methodsmentioning

confidence: 76%

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

et al. 2022

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“…As is well-known, the highest occupied molecular orbital (HOMO) exhibits the ability to donate an electron, while the lowest unoccupied molecular orbital (LUMO) exhibits the ability to accept an electron. These orbitals are commonly termed FMOs. , The HOMO and LUMO energy levels are closely related to the redox ability of the complex. The higher HOMO energy represents that the material loses more electrons, and the lower LUMO energy represents that the material is easier to accept electrons.…”

Section: Results and Discussionmentioning

confidence: 99%

“…These orbitals are commonly termed FMOs. 11,46 The HOMO and LUMO energy levels are closely related to the redox ability of the complex. The higher HOMO energy represents that the material loses more electrons, and the lower LUMO energy represents that the material is easier to accept electrons.…”

Section: Resultsmentioning

confidence: 99%

A Catalytic Electrolyte Additive Modulating Molecular Orbital Energy Levels of Lithium Polysulfides for High-Performance Lithium–Sulfur Batteries

Liu,

Zhou,

Xiao

et al. 2023

ACS Appl. Mater. Interfaces

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“…MEG is initiated by photoexcitation of the pyrene ligands, followed by a rapid energy transfer into the QDs to produce an asymmetric excitation, that is, a hot-electron that contains all of the excess energy, and a hole near the top of the VB, that is, with ∼ no excess energy. As the energy gap between the LUMO 18 of pyrene and the CB minimum 19 is higher than E g , the hotelectron produced in the QDs can undergo MEG to populate another electron−hole pair. With transient absorption (TA) spectroscopy, we show that surface-anchored pyrene enhances the QY from 113 ± 3% to 183 ± 7% when pumping at 3.9 × E g .…”

Section: ■ Introductionmentioning

confidence: 99%

Dye-Sensitized Multiple Exciton Generation in Lead Sulfide Quantum Dots

Huang

Beard

2022

J. Am. Chem. Soc.

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Multiple exciton generation (MEG), the generation of multiple excitons from the absorption of a single high-energy photon, is a strategy to go beyond the limiting efficiencies that define current-day solar cells by harvesting some of the thermalization energy losses that occur when photons with an energy greater than the semiconductor bandgap are absorbed. In this work, we show that organic dyes can sensitize MEG in semiconductor quantum dots (QDs). In particular, we found that surface-anchored pyrene ligands enhanced the photon-to-charge carrier quantum yield of PbS QDs from 113 ± 3% to 183 ± 7% when the photon energy was 3.9 times the band gap. A wavelength dependence study shows that the enhancement is positively correlated with the pyrene absorptivity. Transient absorption and steady-state photoluminescence measurements suggest that the MEG sensitization is based on an initial fast electron transfer from the pyrene ligands to the PbS QDs producing hot-electrons in the QDs that subsequently undergo MEG. This work demonstrates that hybrid and synergistic organic/inorganic interactions can be a successful strategy to enhance MEG.

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DFT study on binding of single and double methane with aromatic hydrocarbons and graphene: stabilizing CH…HC interactions between two methane molecules

Cited by 9 publications

References 84 publications

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

A Catalytic Electrolyte Additive Modulating Molecular Orbital Energy Levels of Lithium Polysulfides for High-Performance Lithium–Sulfur Batteries

Dye-Sensitized Multiple Exciton Generation in Lead Sulfide Quantum Dots

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