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A carbon nanotube-iron (III) oxide nanocomposite as a cathode in dye-sensitized solar cells: Computational modeling and electrochemical investigations
摘要： Here is the evaluating result on the applicability of the multi-walled carbon nanotube (MWCNT) and a-iron (III) oxide (a-Fe2O3) nanocomposite as a cathode material in dye-sensitized solar cells (DSCs). The morphology and the structure of the MWCNT/a-Fe2O3 nanocomposite have characterized by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and X-ray elemental mapping analysis. Moreover, the electrochemical performance of the nanocomposite has studied toward the activity of Iˉ/I3ˉ redox couple which represents high current density, low peak-to-peak separation, low charge-transfer resistance, and almost 100% stable response signal. Furthermore, the computational modeling employing the molecular mechanics (MM) and the restricted-Hartree Fock/semiempirical parameterization (RHF/PM6) methods reveals that the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and the HOMO-LUMO energy gap of the modeled nanocomposite are as (cid:1)6.88, (cid:1)3.62, and 3.26 eV, respectively. These properties match with the electronic-level domino of the DSC structure. Finally, the DSC device has fabricated using N719-sensitized TiO2 photoanode and MWCNT/a-Fe2O3 counter electrode, presenting the open-circuit potential, the short-circuit current density, and the power-conversion ef?ciency of 0.7 V, 20.37 mA cmˉ2, and 6.0%, respectively. This study successfully approves the potential of the nanocomposite as a cathode material in iodine-based dye-sensitized solar cells.
关键词： Dye-sensitized solar cell,Nanocomposite,Carbon nanotube,Molecular mechanics,RHF/PM6,Iron (III) oxide
更新于2025-11-21 11:18:25
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Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2
摘要： The first event of the channelrhodopsin-2 (ChR2) photocycle, i.e. trans-to-cis photoisomerization, is studied by means of quantum mechanics/molecular mechanics, taking into account the flexible retinal environment in the ground state. By treating the chromophore at the ab initio multiconfigurational level of theory, we can rationalize the experimental findings based on pump–probe spectroscopy, explaining the different and more complex scenario found for ChR2 in comparison to other rhodopsins. In particular, we find that depending on the hydrogen bonding pattern, different excited states are involved, hence making it possible to suggest one pattern as the most productive. Moreover, after photoisomerization the structure of the first photocycle intermediate, P500, is characterized by simulating the infrared spectrum and compared to available experimental data. This was obtained by extensive molecular dynamics, where the chromophore is described by a semi-empirical method based on density functional theory. The results clearly identify which counterion is responsible for accepting the proton from the retinal Schiff base: the side chain of the glutamic acid E123.
关键词： FTIR spectroscopy,quantum mechanics/molecular mechanics,retinal Schiff base,photoisomerization,channelrhodopsin-2,hydrogen bonding,excited states,molecular dynamics
更新于2025-09-19 17:15:36
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Molecular Mechanics Simulations and Improved Tight-Binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment
摘要： We present molecular mechanics and spectroscopic calculations on prototype artificial light harvesting systems consisting of chromophores attached to a tobacco mosaic virus (TMV) protein scaffold. These systems have been synthesized and characterized spectroscopically, but information about the microscopic configurations and geometry of these TMV-templated chromophore assemblies is largely unknown. We use a Monte Carlo conformational search algorithm to determine the preferred positions and orientations of two chromophores, Coumarin 343 together with its linker, and Oregon Green 488, when these are attached at two different sites (104 and 123) on the TMV protein. The resulting geometric information shows that the extent of disorder and aggregation properties, and therefore the optical properties of the TMV-templated chromophore assembly, are highly dependent on the choice of chromophores and protein site to which they are bound. We used the results of the conformational search as geometric parameters together with an improved tight-binding Hamiltonian to simulate the linear absorption spectra and compare with experimental spectral measurements. The ideal dipole approximation to the Hamiltonian is not valid since the distance between chromophores can be very small. We found that using the geometries from the conformational search is necessary to reproduce the features of the experimental spectral peaks.
关键词： tobacco mosaic virus (TMV),linear absorption spectra,spectroscopic calculations,artificial light harvesting systems,Monte Carlo conformational search,tight-binding Hamiltonian,molecular mechanics,chromophores
更新于2025-09-10 09:29:36