Potential of Nanocages (Ni-Si₅₂, Ni-C₅₂ and Ni-B₂₆N₂₆) and Nanotubes (Ni-SiNT (6, 0), Ni-CNT (6,0) and Ni-BNNT (6,0)) for CO₂ Reduction Reaction

The abilities of Ni-Si-52, Ni-SiNT(6, 0), Ni-C-52, Ni-B26N26, Ni-CNT (6, 0) and Ni-BNNT (6, 0) as catalyst of CO2-RR to CH4 are compared. The E-adoption and E(formation )of Ni-Si5(2), Ni-SiNT(6, 0), Ni-C5(2), Ni-B26N26, Ni-CNT (6, 0) and Ni-BNNT (6, 0) are stable parameters. The E-adoption of CO2-RR on Ni-Si-52, Ni-SiNT(6, 0), Ni-C-52, Ni-B26N26, Ni-CNT (6, 0) and Ni-BNNT (6, 0) are - 3.34, -3.47, -5.42, -3.81, -3.99 and - 5.89 eV. The HCOOH, CO, HCOH, CH3OH and CH4 adsorption as important products for CO2-RR on Ni doped nanotubes an nanocages are examined. The Eformation of CO2-RR on Ni-Si-52, Ni-SiNT(6, 0), Ni-C52, Ni-B26N26, Ni-CNT (6, 0) and Ni-BNNT (6, 0) are - 4.27, -4.39, -4.51, -4.87, -5.02 and - 4.92 eV. The CO2-RR mechanisms on Ni doped nanotubes and nanocages are examined. The overpotential of CO2-RR on Ni-Si-52, Ni-SiNT(6, 0), Ni-C-52, Ni-B26N26, Ni-CNT (6, 0) and Ni-BNNT (6, 0) are 0.338, 0.327, 0.331, 0.304, 0.295 and 0.296 V. The Overpotential of CO2-RR on Ni-C-52, Ni-B26N26, Ni-CNT (6, 0) and Ni-BNNT (6, 0) are lower than metal catalysts. The Ni-Si-52, Ni-SiNT(6, 0), Ni-C-52, Ni-B26N26, Ni-CNT (6, 0) and Ni-BNNT (6, 0) is processed the CO2-RR.