Rationally Designed Carbon Nanomaterials for Electrically Driven Solid‐State Hydrogen Storage

Abstract Non‐dissociative chemisorption for solid‐state hydrogen storage is shown to surpass traditional methods, achieving both high hydrogen capacity and rapid uptake rate. However, current approaches often require low temperatures and high pressures, and a lack of theoretical frameworks has hindered the rational design of new materials. Herein, electrically driven carbon nanomaterials for hydrogen storage under ambient conditions are introduced, and a general design principle for their creation is established. A novel descriptor is developed to link doping structures with hydrogen storage capabilities. Guided by these principles, a series of heteroatom‐doped carbon‐supported Sc single‐atom materials has been designed and experimentally validated. This rational design approach has further been extended to identify the optimal dual‐doped carbon‐supported Sc single‐atom materials for electrically driven hydrogen solid‐state storage, surpassing the performance of current state‐of‐the‐art carbon‐based hydrogen storage materials.