Computational Studies on Carbon Dots Electrocatalysis: A Review

Abstract Electrocatalytic reactions possess wide application prospects in solving the energy crisis. Recently, the emerging 0D carbon dots (CDs) have become potential candidate materials due to their low cost, high conductivity, easy modification, and simple synthesis. CDs‐based composite materials showcase attractive electrocatalytic performances because of the abundant active sites and charge distribution on the material surface. Considering the complicated structure of CDs, it's important to identify the specific catalytic activity source and understand catalytic mechanisms with the aid of theoretical method. In this review, the latest advancements are presented on improving the electrocatalytic activity and stability of CDs‐based composite materials from theoretical perspective. Meanwhile, the opportunity and challenges about developing high‐performance CDs catalysts are also highlighted.