Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide

Abstract

Thermodynamics and electronic investigations of Li/Na-functionalized BP monolayer reveals that it may operate as an attractive basis material for hydrogen storage applications.

Recent progress of defect chemistry on 2D materials for advanced battery anodes

“…[64,65] The chemical functionalization of 2D materials has become indispensable for a wide variety of new energy storage applications, including hydrogen storage, gas sensing, supercapacitors, and rechargeable batteris electrodes. [14,[66][67][68][69][70] One can distinguish two essential forms of chemical functionalization: the first one, known as covalentfunctionalization, consist in the creation of covalent bonds, and the second one, non-covalent functionalization involving the physisorption or physical-adsorption of molecules on the surface of 2D structure. The first one leads to a significant change on the geometry as well as in the characteristics of 2D materials.…”

“…For 2D materials with graphene like structure, the chemical-functionalization corresponds to the rehybridization of sp 2 -configurations to sp 3 -configurations. The covalent-functionalization modulation of 2D materials may be obtained through various approaches such as Nucleophilic-Substitution (NS) and condensation technique, etc.. [14,67,71]…”

“…Several sets of chemical substances such as Hydrogen (H2), Sulfur (S), Chlorine (Cl), Bormine (Br), Fluorine (F) and Oxygen (O) may be fixed upon the surface of 2D materials for the purpose of modulating their geometry structures as well as their physical and chemical properties [64,65] . The chemical functionalization of 2D materials has become indispensable for a wide variety of new energy storage applications, including hydrogen storage, gas sensing, supercapacitors, and rechargeable batteris electrodes [14,66–70] . One can distinguish two essential forms of chemical functionalization: the first one, known as covalent‐functionalization, consist in the creation of covalent bonds, and the second one, non‐covalent functionalization involving the physisorption or physical‐adsorption of molecules on the surface of 2D structure.…”

“…Indeed, 2D materials as well as the defect chemistry constitutes for some years now a relevant approach allowing in particular the modification and improvement of surface properties and electronic structure of 2D materials and was largely applied in anode materials for rechargeable batteries. [4][5][6][7][8] In recent decade, 2D materials namely graphene, [9,10] black phosphorene (BP), [11,12] hexagonal boron phosphide/nitride/ arsenic (h-BP, h-BN, and h-BAs), [13,14] transition-metal dichalcogenide (TMDs) including MS 2 with M = Mo, W, Ta, Fe, Co, Ni, and Sn, [15] etc. have been widely studied and constitute one of the most interesting category of materials.…”

“…In recent decade, 2D materials namely graphene, [9,10] black phosphorene (BP), [11,12] hexagonal boron phosphide/nitride/arsenic (h‐BP, h‐BN, and h‐BAs), [13,14] transition‐metal dichalcogenide (TMDs) including MS 2 with M=Mo, W, Ta, Fe, Co, Ni, and Sn, [15] etc. have been widely studied and constitute one of the most interesting category of materials.…”