DFT calculation The structure relaxation and single-point energies were calculated by density functional theory (DFT) calculations through DFT + U with Ueff = 4.2 eV, which were implemented with
Cuiet al.also established a structure-stability relationship for N-doped carbon-supported SACs under CO2reduction conditions through advanced CPM and DFT[71]. Using CP-VASP (a patch to the Vienna Ab-Initio Simulation Package) code, they simulated actual CO2RR operations, accounting for pH and po...
DFT calculation All periodic DFT calculations were performed using VASP software with a generalized gradient-approximated PBE exchange-correlation functional44,45. Projected augmented wave method and plane wave basis set with a cutoff of 400 eV were employed. Brillouin zone-sampling was restricted to...
AIMD simulations were performed using VASP with the canonical ensemble (NVT) and Nosé-Hoover thermostats adopted to control the temperature at 300 K (a temperature of 500 K was used exclusively to test the stability of the M3 clusters on g-C3N4). The calculated time period was set to 10 ...
DFT calculation The present first-principle DFT calculations were performed using the Vienna Ab Initio Simulation Package (VASP)65 with the projector augmented wave (PAW)66 method. The exchange functional was treated using the generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE...
Calculation methods. DFT calculations were performed via the generalized gradient approxima- tion51 with a plane wave basis set. The projector-augmented wave method52 was applied by the Vienna ab ini- tio simulation package (VASP)53. We employed the gradient-corrected exchange-correlation ...
Power calculation was based on estimated ADP AUC values of 120 and 80 in control and study groups, respectively, with a standard deviation of 40, an alpha of 0.05 and a power of 0.8. 10% drop out was calculated. Results Demographic data were quite similar in both groups (Table 1) and ...
[39,41]. Providing thermal energy can facilitate overcoming the activation energy barrier for these transition states, indicating that SN2 reactions of alkyl halides can be induced even at room temperature depending on the nucleophile [26,35,39]. Based on these calculation results and theoretical ...
S25 (the calculation details were provided in methods part and the active metal loadings were shown in Table S3). We have also measured the Tafel slopes of these catalysts under steady-state conditions using the CA measurements as suggested previously33,34. It was demonstrated in Fig. 5c that...
First-principles calculations were conducted using the Vienna ab initio Simulation Package (VASP)35,36. The projector increased wave (PAW)37,38potentials were employed for electron-ion interaction and the generalized gradient approximation (GGA) method with the Perdew, Burke, and Ernzerhof (PBE)39fun...