Photophysical and photocatalytic properties of corrophyll and chlorophyll

光催化 四吡咯 吸光度 分子 密度泛函理论 叶绿素 光化学 水溶液中的金属离子 叶绿素a 金属 紫外线 材料科学 化学 光电子学 计算化学 催化作用 有机化学 生物化学 色谱法
作者
Andressa C. Bevilacqua,Mateus H. Köhler,Bernardo A. Iglesias,Paulo C. Piquini
出处
期刊:Computational Materials Science [Elsevier]
卷期号:158: 228-234 被引量:17
标识
DOI:10.1016/j.commatsci.2018.11.031
摘要

Tetrapyrrolic macrocycles are well known photosensitizers, absorbing light in the ultraviolet and visible region. The quantum efficiency of these naturally occurring compounds in optical processes, and the possibility of altering their behavior by modifying its constituent features, make them promising candidates for applications as Dye Sensitized Solar Cells (DSSC) and photocatalytic reactions. The time-dependent density-functional theory (TD-DFT) were used to study the optical and redox properties of chlorophyll and corrin-related molecules (corrophyll). The influence of the substituents and metallic atoms in their properties have been investigated. Our results show lower reduction potentials for corrophyll molecules compared with chlorophyll. The optical absorbance spectra of corrophyll without a metallic atom at their central rings shows a significant blue-shift, as compared to their chlorophyll counterparts. The presence of Co(I) ion species at the corrophyll core leads to oxidation potentials below than that of water, which puts corrophyll ahead of traditional chlorophyll pigments as photocatalysts. We show that the substituents and the ions coordinated to the macrocycles play an important role in this phenomena. These findings show the great potential of tuning the spectroscopic and reactive properties of tetrapyrrole macrocycles for applications in photocatalysis and optoelectronic devices, while keeping their essential structural features intact.
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