Predicting the electrochemical behavior of Fe(II) complexes from ligand orbital energies
Predicting the electrochemical behavior of Fe(II) complexes from ligand orbital energies
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DOI：
10.1016/j.jphotochem.2019.01.026
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发表时间：
2019-05-01
影响因子：
4.3
通讯作者：
Jakubikova, Elena
中科院分区：
文献类型：
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作者：
Ashley, Daniel C.;Jakubikova, Elena
一个有吸引力的策略，收集太阳能是使用染料敏化太阳能电池，采用地球丰富的Fe（II）生色团。这些染料需要满足几个标准才能有效用于此目的，包括空气稳定性和通过普通电解质再生的能力。这两种性质都与Fe（III/ II）还原电位有关。在这里，我们展示了如何Fe（III/II）还原电位的Fe（II）络合物可以估计从一个单一的实验Fe（III/II）还原电位和计算便宜的计算单个孤立的配体。这种方法需要改进，但可以证明是非常有用的大规模计算筛选和设计的Fe（II）染料。
An attractive strategy for harvesting solar energy is to use dye-sensitized solar cells employing earth-abundant Fe (II) chromophores. These dyes need to meet several criteria to be effective for this purpose, including air stability, and an ability to be regenerated by common electrolytes. Both of these properties are related to the Fe(III/ II) reduction potentials. Here we show how the Fe(III/II) reduction potentials of Fe(II) complexes can be estimated from a single experimental Fe(III/II) reduction potential and computationally cheap calculations on single isolated ligands. This method requires refinement, but could prove highly useful for large-scale computational screening and design of Fe(II) dyes.