Deng, Qinghua Xu, Yun Wang, Ziqun Miao, Tifang Fu, Xianliang Xu, Liancai Visible-Light-Driven H<sub>2</sub> Evolution with Cobalt Complexes in Aqueous Solution: Theoretical and Experimental Study The development of new catalysts based on nonprecious metals for photocatalytic H<sub>2</sub> evolution reaction (HER) is a very challenging endeavor. In this work, we used density functional theory (DFT) to design a high performance photocatalyst based on Co<sup>III</sup>(dmgH)<sub>2</sub>pyCl. The sample was then prepared and used for photocatalytic HER under visible light irradiation with Eosin-Y (EY<sup>2–</sup>) and triethanolamine (TEOA) as a photosensitizer and electron donor, respectively. The feasibility and rationality of the DFT design were verified by the consistency between the photocatalytic performances and the theoretical results. The developed catalyst even showed the capability of splitting of water for H<sub>2</sub> evolution. As for the most promising Co<sup>III</sup>(dmgH)<sub>2</sub>(pyrazine)­Cl, 1356 μmol of H<sub>2</sub> can be produced over 25 mg of catalyst after irradiation for 3 h. The deactivation and the mechanism for the evolution of H<sub>2</sub> over the sample were further investigated. We believe that this study provides an effective strategy for the design of highly efficient photocatalysts for HER. irradiation;sample;Co III;H 2 evolution;TEOA;DFT;performance;photocatalyst;dmgH;HER;photocatalytic H 2 evolution reaction;EY;catalyst;H 2;Visible-Light-Driven H 2 Evolution 2019-12-11
    https://acs.figshare.com/articles/journal_contribution/Visible-Light-Driven_H_sub_2_sub_Evolution_with_Cobalt_Complexes_in_Aqueous_Solution_Theoretical_and_Experimental_Study/11353424
10.1021/acs.jpcc.9b08074.s001