Phosphorene: A promising candidate for H2 storage at room temperature

First-Principles Prediction of Two-Dimensional B3C2P3and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications

“…36 For the H 2 case, the calculated E b is 1.01 eV, which is several times lower than that on pure and modified graphene 37 and comparable to that on phosphorene. 38,39 The recovery time is a critical characteristic for the application of the material in hydrogen storage devices. 40,41 According to the conventional transition state theory, 2D B 3 C 2 P 3 possesses fast recovery time of ~7 fs at the room temperature of 300 K. Previous studies showed that O 2 may oxidize chemically active 2D materials such as phosphorene.…”

“…For the H 2 O case, the calculated E b is 0.98 eV, which is lower than that on phosphorene , and comparable with that on graphene and modified MoS 2 . For the H 2 case, the calculated E b is 1.01 eV, which is several times lower than that on pure and modified graphene and comparable to that of phosphorene. , The recovery time is a critical characteristic for the application of the material in hydrogen storage devices. , According to the conventional transition state theory, 2D B 3 C 2 P 3 possesses fast recovery time of ∼7 fs at the room temperature of 300 K.…”

Chemical Functionalization of 2D Black Phosphorus toward Its Applications in Energy Devices and Catalysis: A Review

“…[ 211 ] Other similar studies based on DFT calculations have been also carried out to check the H 2 capture ability of phosphorene. [ 212–216 ]…”

A BC2N/blue phosphorene heterostructure as an anode material for high-performance sodium-ion batteries: first principles insights

“…Analogous to graphene, 20 2-D Black-P, named black phosphorene (Black-Pn), 15,[21][22][23][24] has been identified as a stable form of phosphorus and has been the subject of intense studies in many applications, such as photocatalysis, gas sensing, hydrogen storage, and spintronics. [25][26][27][28] First-principles computations revealed that Black-Pn displays high theoretical capacities and rapid ion mobilities when used as an NEM in metal-ion batteries. [29][30][31] It has also been demonstrated that the Black-P/ graphene heterostructure possesses advantageous parameters for NIBs.…”