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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >An atomistic picture of the regeneration process in dye sensitized solar cells
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An atomistic picture of the regeneration process in dye sensitized solar cells

机译:染料敏化太阳能电池再生过程的原子图

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摘要

A highly efficient mechanism for the regeneration of the cis-bis(isothlocyanato)bis(2,2 -bipyridyl-4,4 -dicarboxylato)-ruthenium (Ⅱ) sensitizing dye (N3) by I~- in acetonitrile has been identified by using molecular dynamics simulation based on density functional theory. Barrier-free complex formation of the oxidized dye with both I~- and I_2~-, and facile dissociation of I_2~- and I_3~- from the reduced dye are key steps in this process. In situ vibrational spectroscopy confirms the reversible binding of I_2 to the thiocyanate group. Additionally, simulations of the electrolyte near the interface suggest that acetonitrile is able to cover the (101) surface of anatase with a passivating layer that inhibits direct contact of the redox mediator with the oxide, and that the solvent structure specifically enhances the concentration of I at a distance which further favors rapid dye regeneration.
机译:通过I〜-在乙腈中鉴定了一种高效的I〜-再生顺式-双(异硫氰酸根合)双(2,2-联吡啶基-4,4--二羧基芳基)-钌(Ⅱ)敏化染料(N3)的机理。基于密度泛函理论的分子动力学模拟。具有I〜-和I_2〜-的氧化染料的无障碍络合物形成,以及I_2〜-和I_3〜-从还原染料中轻松解离是该过程的关键步骤。原位振动光谱法证实了I_2与硫氰酸酯基团的可逆结合。此外,界面附近电解质的模拟表明乙腈能够通过钝化层覆盖锐钛矿的(101)表面,该钝化层会抑制氧化还原介体与氧化物的直接接触,并且溶剂结构会特别提高I的浓度距离有利于快速的染料再生。

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