Adsorption isotherms of H2 on defected graphene: DFT and Monte Carlo studies

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

“…The results presented that the hydrogen molecule placed on PGNF ran far away from the nanoflake with the long-distance ( d ) of 3.124 Å, indicating the weak interaction between the H 2 and the PGNF, which agreed well with the reported results. 46,47 While in the case of the Cr doped system, the placed H 2 molecule was found to be adsorbed stably above the active Cr atom in the CrGNF. The d between the adsorbed H 2 and the CrGNF was found to be 1.756 Å, much shorter than that of the pure system.…”

Unveiling Adsorption Mechanisms of Organic Pollutants onto Carbon Nanomaterials by Density Functional Theory Computations and Linear Free Energy Relationship Modeling

“…Previous studies have examined the adsorption of some compounds (including benzene derivatives, polycyclic aromatic hydrocarbons, etc.) onto CNMs by experimental and computational techniques. − Adsorption kinetics and thermodynamics for these pollutants onto CNMs have been investigated experimentally, mostly in aqueous phase. − Meanwhile, the adsorption mechanisms have been examined by different simulation methods, such as quantum mechanics, molecular mechanics, molecular dynamics, and Monte Carlo simulation, mostly in gas phase. − These experimental and theoretical studies indicate that different adsorption mechanisms may occur simultaneously, i.e., electrostatic interactions, van der Waals interactions, π–π stacking, hydrophobic interactions, and hydrogen bonds. Nonetheless, the relative contribution of different adsorption mechanisms to the overall adsorption is ambiguous.…”

Strategies to improve electrocatalytic and photocatalytic performance of two-dimensional materials for hydrogen evolution reaction

“…The activity of graphene materials changes with the introduction of atomic defects. Gallouze and coworkers studied the loading of B and Fe on defective graphene [380] and used theoretical calculations to evaluate the substitution effect. When hydrogen molecules were adsorbed on the graphene, they were adsorbed at the positions shown in Figs.…”