Enhanced hydrogen storage properties under external electric fields of N-doped graphene with Li decoration

Abstract

In this article, the imposition of an external electric field is proposed as an effective means to improve the hydrogen storage properties of a promising medium. To demonstrate the feasibility of this concept, the geometric stability and hydrogen capacity of Li functionalized N-doped graphene were investigated in the presence of an electric field using density functional theory (DFT) calculations. For Li decorated pristine and graphitic structures, the binding energy of the Li atom on the surface sheets exceeded the cohesive energy of the Li metal bulk under a positive electric field. From these results, Li adatom dispersion with atomic accuracy is expected for these two unstable structures. Furthermore, the hydrogen adsorption behavior of the pyridinic and pyrrolic structures was changed by the applied electric field in the range of 0.14-0.27 eV. It is therefore anticipated that the adsorption and desorption processes can be easily controlled using suitable field strength and direction.

Reactivity of Graphene and Hexagonal Boron Nitride In‐Plane Heterostructures with Oxygen: A DFT Study

“…However, graphene doped with N and B, the two building blocks of hBN, has proven to be reactive to oxygen, hydroxyl, and hydrogen 19. 20, 22…”

Graphene‐Based Energy Devices

“…Traditionally, activated carbon or carbon black has been used as the support because of their high specific surface area. Owing their open structure, high electric conductivity, and specific surface area, graphene-based materials have drawn much attention to the application of graphene on fuel cells [48][49][50][51][52][53][54]. It has been proved that graphene could replace traditional carbon-based materials as an alternative matrix for catalyst loading.…”

A novel candidate for hydrogen storage: Ca-decorated zigzag C3N nanotube

“…Scientists showed that the clustering of the Ca atoms could be suppressed by doping or introducing defects [29,33,37]. Ao and Peeters showed that N-doped and applying an electric field have catalytic effects on the hydrogenation of carbon nanostructures, which can be a promising HS media with reversible hydrogen adsorption/desorption [14,15,38]. By means of DFT calculations, Rao et al have studied Ca-doped N-substituted defective graphene and its potential application in H 2 storage [27].…”