Publicaciones 2011-2020 – Departamento de Química

ab-initio activity amino-acids analogs analysis antioxidant approximation basis-sets biosynthesis calculations catalysis cells cellulose characterization chemistry chile complexes compound compounds conformation crystal-structure cyclodextrin cytotoxicity derivatives dft discovery disease diterpenoids docking drugs dynamics effect electrophilicity environmental chemistry expression fabrication films flavonoids formation gold identification inhibition inhibitors interactions KPG method liquid-chromatography mass-spectrometry mechanism mechanisms metabolites mixtures model molecules nanocomposites nanocrystals nanoparticles nanostructures natural-products nucleophilic-substitution oxidation particles performance pigments plants precursors probes products properties protein qsar quinones raman raman-scattering reactions reactivity reduction santiago scattering secondary-amines sers silver skeleton solvent solvents spectra spectroscopy sputtering stamps stress structure surface synthesis system temperature theory tio2 tumor-cell ulcer water xrf

Mostrar todo

2017

Paredes-Gil, K; Mendizabal, F; Paez-Hernandez, D; Arratia-Perez, R

Electronic Structure and Optical Properties Calculation of Zn-Porphyrin with N-Annulated Perylene Adsorbed on Tio2 Model for Dye-Sensitized Solar Cell Applications: A Dft/Td-Dft Study Artículo de revista

Computational Materials Science, 126 , pp. 514-527, 2017, ISSN: 0927-0256.

Resumen | Enlaces | BibTeX | Etiquetas: computational density-functional dye, efficiency, electrochemistry, energy-levels, excited-states, families, light-harvesting model, n-annulated n719 perylene properties, related solar spectroscopic studies, theory, tio2 zn-porphyrin

@article{RN359,
title = {Electronic Structure and Optical Properties Calculation of Zn-Porphyrin with N-Annulated Perylene Adsorbed on Tio2 Model for Dye-Sensitized Solar Cell Applications: A Dft/Td-Dft Study},
author = { K. Paredes-Gil and F. Mendizabal and D. Paez-Hernandez and R. Arratia-Perez},
url = {/brokenurl#<Go to ISI>://WOS:000389089900058},
doi = {10.1016/j.commatsci.2016.09.042},
issn = {0927-0256},
year = {2017},
date = {2017-01-01},
journal = {Computational Materials Science},
volume = {126},
pages = {514-527},
publisher = {2016 Elsevier B.V.},
abstract = {The current work scrutinizes the chemical behavior of a set of promissory dyes, the Zn-porphyrins with N-annulated Perylene, WW3m-WW8m, within the most important steps in the solar cell: photoexcitation, electron injection and dye regeneration. The photoexcitation step was studied through TD-DFT frame-work, finding that the most intense band in WW4m, WW6m-WW8m corresponds to the electronic transition of the frontier orbitals HOMO-LUMO. Among these, WW6m is highlighted, because the electronic density of the LUMO is localized over the anchoring group. Therefore, the presence of two ethynylene spacers in the WW6m porphyrin originate an enhancement in the light absorption. On the other hand, we analyze the electron injection modelling two (mono and bidentate) adsorbing modes in WW3m
@Ti0(2)-WW8m
@TiO2 using DFT (B3LYP+D3) calculations. Adsorption energies. show that WW3m
@Ti0(2)-WW8m
@TiO2 are coordinated in bidentate mode. In this sense, to analyze the density of states (DOS) we found that WW6m
@TiO2 present the narrowest band gap (1.53 eV), promoting an easy electron injection, which could explain the origin of the highest overall efficiency of the solar cell for this porphyrin. Finally, dye regeneration, was studied through the free energy associated, Delta G(regen,) the values are between -6.61 and -6.93 eV for WW3m
@Ti02-WW8m
@TiO2 showing that this step is spontaneous and similar in all porphyrins.},
keywords = {computational density-functional dye, efficiency, electrochemistry, energy-levels, excited-states, families, light-harvesting model, n-annulated n719 perylene properties, related solar spectroscopic studies, theory, tio2 zn-porphyrin},
pubstate = {published},
tppubtype = {article}
}

Cerrar