Potential hydrogen storage materials from metal decorated 2D-C₂N: an ab initio study

Abstract

Mg decoration enhanced H2 binding energy in 2D-C2N and found to be a promising H2 storage medium for mobile applications.

Enhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field

“…To understand the adsorption of H 2 molecules on the h-BN bilayer, the quantitative value of binding energy ( E BE ) is obtained using 45 …”

“…Average adsorption energy ( E ads eV/H 2 ) of adsorbed H 2 molecules on the h-BN bilayer system 45 is given by, where E BN , E H 2 , and E n H 2 +BN are the total energies of the pristine h-BN bilayer, an isolated H 2 molecule, and H 2 molecules-adsorbed h-BN bilayer, respectively. The average adsorption energy is calculated in external field-free and external field conditions.…”

“…The hydrogen storage capacity is calculated in terms of gravimetric density using the following equation 27 , 45 where M H 2 is the atomic mass of H 2 , M BN is the atomic mass of the h-BN bilayer, and n denotes the number of adsorbed H 2 molecules.…”

C2N: A Class of Covalent Frameworks with Unique Properties

“…Several theoretical predictions on the ability of C 2 N and metal composites to act as catalysts for diverse applications followed (e.g., HCOOH dehydrogenation, seawater desalination, and photocatalytic and electrocatalytic water splitting activity). [ 67–77 ] The predicted multipodal strong binding sites [ 66 ] play an important role when C 2 N combines with CO 2 , ionic liquids, and metal ions, such that C 2 N exhibits excellent gas adsorption/separation, supercapacitor, and battery performance, [ 38,40 ] which is discussed in detail in subsequent sections. Moreover, due to these unique pores, C 2 N itself can be used as a catalyst as well as a support, which can strongly bind large amounts of single metal atoms.…”

Enhancing the photocatalytic hydrogen generation performance and strain regulation of the vertical GeI2/C2N van der Waals heterostructure: insights from first-principles study

“…Today, to address the energy scarcity and environmental pollution, hydrogen (H 2 ) produced by photocatalytic water splitting [3][4][5] has emerged as a viable alternative to fossil fuels due to its zero pollutant emission (the combustion product is only water vapour), higher energy density per unit mass, lightweight, abundance of solar energy and highest energy carrier. 6 After the overall water splitting was experimentally achieved with TiO 2 , 7 several photocatalysts, such as metal nitrides, sulphides and oxides, and other bulk materials, have been reported to play a vital role in solar energy conversion and storage process. 8 However, the low solar utilisation of bulk materials hinder their practical application as high-efficient photocatalysts.…”