A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

. Electronic structure analysis revealed that the natural origin of the weak adsorption was the overlap of the p orbital of the S site with the p orbital of Cl, and the overlap area was smaller than the overlap of the d orbital of Re with the p orbital of Cl. To obtain excellent catalytic performance for the CER, the electro zcatalyst should activate Cl while minimizing the adsorption of Cl as much as possible. The strategy of the hydrogen passivation of highly active sites proposed in this article may be an effective means to improve the catalytic performance of metal-organic frameworks for the CER.