Boron-doping effect on the enhanced hydrogen storage of titanium-decorated porous graphene: A first-principles study

Abstract

The exploitation of solid hydrogen storage materials is an important part of the large-scale application of hydrogen energy. However, Metal agglomeration is one of the main reasons that restrict the hydrogen storage performance of carbon-based hydrogen storage materials. Herein, we develop Ti-decorated boron doped porous graphene as a novel hydrogen storage material based on first-principles calculations. The geometry and electronic structure of Ti-decorated porous graphene with and without boron doped are calculated. Doping boron in porous graphene (PG) can significantly increase the metal-substrate interaction and prevents the formation of Ti-metal clusters. The Ti atom-decorated boron-doped porous graphene (Ti–B/PG) system can stably adsorb sixteen hydrogen molecules with a gravimetric hydrogen uptake of 8.58 wt%. The thermodynamic calculations prove a high usable capacity of the material, at the adsorbing and desorbing conditions of 25 °C, 30 atm and 100 °C, 3 atm. The excellent hydrogen capacity, good recyclability, and desirable desorption capacity of Ti–B/PG make it a very prospective material for hydrogen storage.