Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function

Boron-rich hybrid BCN nanoribbons for highly ambient uptake of H2S, HF, NH3, CO, CO2 toxic gases

“…The basis sets applied in the studied systems were double-zeta-polarized (DZP). DZP basis set provides accurate results and a relatively fast computational approach; 56 therefore, the smallest basis set 7 is of DZP quality, 58 and the optimized mesh cutoff energy for all nanoribbons is set at 280 Ry (see Fig. S14 in the ESI†).…”

“…55 For each type of functional, a specific set of pseudopotentials was generated and tested by starting from the parameters for the GGA-PBE functional. 56 We also introduced van der Waals type corrections using a functional that includes van der Waals interactions (VDW-DF). Armchair nanoribbons under our investigation have 48 atoms and their width is 6 atoms, and zigzag nanoribbons have 50 atoms and their width is 8 atoms, with a vacuum space of 30 Å along the conventional (100) and (010) directions to avoid the unwanted interaction between the periodically repeating units.…”

Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations

“…The combination of DFT and ReaxFF provides insights into reactivity and adsorption mechanisms. [45][46][47][48][49][50][51][52][53] We analyze total interaction energies, partial radial distribution functions (RDF), statistical investigations, charge transfer, charge density differences, and changes in work function to elucidate the adsorption mechanisms on the studied surfaces.…”

“…We employ density functional theory (DFT) with dispersion corrections and ReaxFF molecular dynamics (MD) to study the individual and mixed adsorption of pyridine and thiophene on Cu (100), considering the inhibiting effect of water and the Cu (100) doping with Pt and Ru for desulfurization and denitrogenation. The combination of DFT and ReaxFF provides insights into reactivity and adsorption mechanisms [45][46][47][48][49][50][51][52][53] . We analyze total interaction energies, partial radial distribution functions (RDF), statistical investigations, charge transfer, charge density differences, and changes in work function to elucidate the adsorption mechanisms on the studied surfaces.…”