In silico modeling: electronic properties of phosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms

The CO2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective

“…[29] The geometry optimizations and property calculations were performed using D3BJ dispersion-corrected TPSS combined with def2-SVP basis set in Gaussian 16 [30] and ORCA 5.0.2 [31] codes. Prior studies [32][33][34][35] showed that the basis set def2-SVP yields excellent results without compromising the computational cost. In addition, we performed Intrinsic Reaction Coordinate (IRC) calculations to verify the connection between reactants and products, and we characterized each structure as a minimum via the corresponding harmonic frequencies.…”

Enhancing CO2 reduction through the catalytic effect of a novel silicon haeckelite-inspired 2D material

“…Additionally, the silicon scaffolds present a polyradical character. 48 For this reason, a “cluster” approach is used to calculate the broken symmetry wave function of the minima and the transition states, which is not possible with the PBC method. Likewise, the reaction mechanism of CO 2 reduction on silicene monoflakes 46 and biflakes 47 has been reported at the same level of theory used in this study for comparative purposes.…”

“…2 is 0.79 eV, which is larger in comparison to the PBC value because of the quantum confinement. 48 The silicon haeckelite monolayer calculated with the PBC method presents a band gap of 0.24 eV, 48 which means that the formation of the bilayer scaffold decreases the band gap. In addition, the silicon haeckelite monolayer exhibits a non-planar structure, 48 whereas the bilayer scaffold is planar.…”

“…A new 2D allotropy of single-layer silicon composed of five- and seven-membered rings 48 has been discovered computationally: silicon analogues of haeckelites. 49 We computed the electronic properties and theoretically explored the catalytic activity towards CO 2 reduction of the novel 2D silicon bilayer allotropy.…”

Catalytic activity of silicene biflakes for CO2 reduction: a theoretical approach

“…B3LYP, TPSS, M06 and wB97x-D functionals were used in combination with the def2-SVP basis set. Previous studies [36][37][38][39] indicated that the basis set def2-SVP generates good results without compromising the computational cost. In addition, free valences were passivated by hydrogen atoms at the edges of the structure.…”