Si₃C Monolayer as an Efficient Metal-Free Catalyst for Nitrate Electrochemical Reduction: A Computational Study.

ABSTRACT: Nitrate electroreduction reaction to ammonia (NO₃ER) holds great promise for both nitrogen pollution removal and valuable ammonia synthesis, which are still dependent on transition-metal-based catalysts at present. However, metal-free catalysts with multiple advantages for such processes have been rarely reported. Herein, by means of density functional theory (DFT) computations, in which the Perdew-Burke-Ernzerhof (PBE) functional is obtained by considering the possible van der Waals (vdW) interaction using the DFT+D3 method, we explored the potential of several two-dimensional (2D) silicon carbide monolayers as metal-free NO₃ER catalysts. Our results revealed that the excellent synergistic effect between the three Si active sites within the Si₃C monolayer

SUBMITTER: Guo W 

PROVIDER: S-EPMC10649319 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature