First Principle Study of Adsorption Behavior of PF5 Gas Molecule on S and Mo Vacancy MoS2 Monolayer

Self-curing solid-state electrolytes based on transamination bond exchange for reliable lithium batteries

“…52 The PF 5 moieties are observed to be non-flammable and that can be the reason for flame retardancy in J-SHSPE. 53 In contrast, two control samples of J-SHSPE including salt-free J-SHSPE and LiPF 6 -LEs ignited and burned quickly when exposed to a lighter (Fig. S5 and Movies S1, S2†).…”

First Principle Study of Mo and S Vacancy Effect in Armchair and Zigzag MoS2 2D Material For Gas Sensing Application

“…The device models have been constructed using a virtual nano lab simulation tool. 23,24 The optimized structure of AmS-MoS 2 , AmMo-MoS 2 , ZigS-MoS 2, and ZigMo-MoS 2 devices arerepresented in Fig. 1.…”

“…The bond length between Mo and S atom is 2.41 Å, and between S and S is 3.13 Å.For structural optimization, Linear Combination of Atomic Orbitals (LCAO) has been used as a basic set, and Double Zeta plus polarization has been used to solve the Kohn-Sham equations. 23 For the exchange correlation function Perdew-Burke-Ernzerhof (PBE), a functional form of generalized gradient approximation (GGA) has been used. 3,4,23 For energy tolerance, we have fixed the convergence criteria to 1.0 × 10 −5 .…”

“…23 For the exchange correlation function Perdew-Burke-Ernzerhof (PBE), a functional form of generalized gradient approximation (GGA) has been used. 3,4,23 For energy tolerance, we have fixed the convergence criteria to 1.0 × 10 −5 . For displacement of structural optimization,the maximum force of 0.002 Ha Å and 0.005 Å has been used.…”

“…The lattice parameter were fixed as a = b = 12.66 Å, c = 20.00 Å for the relaxation calculation. 3,23 The positions of the atom in the molecular structure were completely optimized until the force of each atom becomes less upto 0.05 eV Å −1 . 3,23,24 The electron temperature has been taken as 300 K throughout the calculations.…”