Advances in ORR, OER, and HER of fullerenes and derivatives: From DFT calculations to experimental identification

Abstract

Fullerenes are widely applied in the field of ORR, OER, and HER due to their well-defined molecular structures, excellent electron affinity potential that can be used to regulate the electronic structures when composited with other materials, the π-π intermolecular self-assembly into super crystals, and the customizable chemical modifications including heteroatom doping, metal encapsulation, and functionalization. These advantages endow fullerene with a great number of derivates and composites. Many theoretical and experimental works are reported on electrocatalysts. To better understand the study progress, herein, we give a common review of the latest research. We first introduce the theoretical calculations of fullerenes and their derivates towards ORR, OER, and HER, aiming to give understandable reaction mechanisms and electrocatalytic active sites. Then, the experimental identification of the electrocatalytic performance was summarized. The experimental section is organized based on fullerene-based composites including fullerene/carbon composites, fullerene/sulfide composites, fullerene/LDH or metal composites, and fullerene molecular and its derivates including fullerene crystals, fullertubes, as well as endohedral fullerene. Finally, the challenges and opportunities for rational designing of electrocatalysts using fullerene as a precursor or additive are summarized and highlighted. The review not only points out the recent progress in fullerene application in electrocatalysts but also gives an in-depth insight into the materials design theoretically and experimentally that helps the future study directions.