The performance of Li-modified B-doped phagraphene as a reversible hydrogen storage material in near-environmental conditions

Abstract

In recent years, various applications of two-dimensional carbon nanomaterial phagraphene, whose protocells contain 5, 6 and 7 carbon rings, have been investigated. In this paper, first-principles and Grand Canonical Monte Carlo (GCMC) simulation methods are used to study the hydrogen storage properties of primitive and B-doped lithium modified phagraphene. The DFT results show that the binding energy of lithium atoms in Li-phagraphene is 2.0 eV. After B doping, the binding energy was significantly increased to 2.8 eV, and the molecular weight ratio of hydrogen was 13.07 wt%. According to the calculation of GCMC, the hydrogen storage weight ratio could reach 6.36 wt% under the environmental conditions of 298 K and 1 bar. The calculated Van't Hoff equation shows that doping B is more conducive to hydrogen desorption at atmospheric pressure. These results indicate that Li-modified B-doped phagraphene is a candidate material for realizing reversible hydrogen storage in near-environmental conditions.