Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

Martin Axelsson; Cleber F N Marchiori; Ping Huang; C Moyses Araujo; Haining Tian

doi:10.1021/jacs.1c10600

Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

J Am Chem Soc. 2021 Dec 22;143(50):21229-21233. doi: 10.1021/jacs.1c10600. Epub 2021 Dec 2.

Authors

Martin Axelsson¹, Cleber F N Marchiori², Ping Huang¹, C Moyses Araujo^{2

3}, Haining Tian¹

Affiliations

¹ Department of Chemistry-Ångström Laboratory, Uppsala University, Uppsala SE 751 20, Sweden.
² Department of Engineering and Physics, Karlstad University, Karlstad 65188, Sweden.
³ Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, Uppsala 751 20, Sweden.

Abstract

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) is assessed for electrocatalytic hydrogen evolution on glassy carbon electrode and shows a hydrogen production Faradaic efficiency of 82% in the presence of salicylic acid. The key catalytic intermediates of reduced species BTDN^-• and protonated intermediates are characterized or hypothesized by using various spectroscopic methods and density functional theory (DFT)-based calculations. With the experimental and theoretical results, a catalytic mechanism of BTDN for electrocatalytic H₂ evolution is proposed.