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Visible-Light-Driven H2 Evolution with Cobalt Complexes in Aqueous Solution: Theoretical and Experimental Study
journal contribution
posted on 2019-12-11, 13:10 authored by Qinghua Deng, Yun Xu, Ziqun Wang, Tifang Miao, Xianliang Fu, Liancai XuThe development of new catalysts based on nonprecious
metals for
photocatalytic H2 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 CoIII(dmgH)2pyCl. The sample was then prepared and used for photocatalytic
HER under visible light irradiation with Eosin-Y (EY2–) 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 H2 evolution. As for
the most promising CoIII(dmgH)2(pyrazine)Cl,
1356 μmol of H2 can be produced over 25 mg of catalyst
after irradiation for 3 h. The deactivation and the mechanism for
the evolution of H2 over the sample were further investigated.
We believe that this study provides an effective strategy for the
design of highly efficient photocatalysts for HER.