Photocatalytic hydrogen production, capable of dissociating water to make hydrogen using sunlight as abundant and clean energy, provides a promising solution for energy crisis. However, currently dominated metal complexes photosensitizers are based on precious and rare metal elements, which prohibits large scale applications. Herein, based on the experimental dye Eosin Y (EY²⁻), we report a series of metal-free organic dyes EY^2-1- EY^2-18 and present a systematic study on their ground-state geometry, electrochemistry, energy gap, reduction potential and driving force by using density functional theory (DFT) and time-dependent DFT (TDDFT). The calculated results show that compared to other dyes, the dye EY^2-11 has a large visible light absorption range, a higher reduction potential and greater driving force, which indicates that EY^2-11 is a promising candidate for the visible-light-driven hydrogen production. Our theoretical researches are expected to provide valuable insights for designing efficient metal-free organic photosensitizers.

光催化制氢能够利用阳光作为丰富的清洁能源将水分解成氢气，为解决能源危机提供了有希望的解决方案。然而，目前占主导地位的金属配合物光敏剂基于贵金属和稀有金属元素，这阻碍了大规模应用。在此，基于实验染料曙红 Y ( EY ²⁻ )，我们报道了一系列无金属有机染料EY ^2- 1- EY ^2- 18并对其基态几何、电化学、能隙进行了系统研究通过使用密度泛函理论 (DFT) 和瞬态 DFT (TDDFT)，还原潜力和驱动力。计算结果表明，与其他染料相比，染料EY^2- 11具有大的可见光吸收范围，较高的还原电势和更大的驱动力，这表明EY ^2- 11是用于可见光驱动制氢有希望的候选。我们的理论研究有望为设计高效的无金属有机光敏剂提供有价值的见解。