Design rules of pseudocapacitive electrode materials: ion adsorption, diffusion, and electron transmission over prototype TiO2

The development of a high-performing pseudo-capacitor requires comprehensive understanding electrode materials from the aspects electron transfer and electrolyte ion adsorption diffusion. Herein, these factors are considered over prototype TiO2, high pseudo-capacitance is achieved via introduction various defects, i.e., oxygen defect (VO) co-doped (VO+NO). study based on joint explorations first-principle calculations matrix method. Relative to pristine TiO2 (300 F g−1), defective produces pseudocapacitance as 1700 g−1. Moreover, defects induce small barriers for transmission caused by surface band bending. climbing image nudged elastic diffusion H ions displays much higher barrier in TiO2−VO than TiO2−VO+NO. Such result indicates easy system. This work provides insights into influence transfer. results also significant design optimization next generation supercapacitors.