Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study

Borophene and Pristine Graphene 2D Sheets as Potential Surfaces for the Adsorption of Electron-Rich and Electron-Deficient π-Systems: A Comparative DFT Study

“…For GN, the calculated lattice constant values of the unit cell were 2.47 Å × 2.47 Å. The abovementioned values of the equilibrium lattice constants of sB/ β 12 and GN were consistent with the values reported by the literature, which were 1.61 Å × 2.86 Å/5.0 Å × 3.0 Å [ 27 , 28 , 29 ] and 2.46 Å × 2.46 Å [ 17 , 51 ], respectively.…”

“…Consequently, GN has been widely used in various industrial applications, such as sensors, lithium-ion batteries, and catalysis [ 13 , 14 , 15 , 16 ]. The utilization of GN in removing toxic volatile organic compounds (VOCs) such as benzene, pyridine, and thiophene from the air was also reported [ 17 , 18 ].…”

Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (Mpro) inhibitors to unveil a hope against COVID-19

“…The difference between energy values of LUMO and HOMO in interaction reveals the stimulation of the residues of the protein, which facilitates electron transitions between protein and ligand. This difference governs the magnitude of reactivity (reaction kinetic) and the stability of the molecule [ 60 , 61 ]. Under the light of the phenomenons, ω, μ, and χ values are significantly higher for the polyphenol compounds depending on the HOMO and LUMO energy values than nelfinavir.…”

Multiscale numerical simulation of in-plane mechanical properties of two-dimensional monolayers

“…Various DFT-based studies with differing exchange-correlation functionals have identied the in-plane mechanical properties of pristine graphene. [65][66][67][68][69][70][71] Two different sets of units: (1) GPa and (2) N m À1 are oen used in the study of 2D monolayers. GPa is for the conventional mechanical properties, and N m À1 is for the 2D mechanical modulus, which is converted to the conventional unit through the division of monolayer's thickness.…”