Design of Boron and Transition Metal Embedded Two-Dimensional Porous Carbon Nitride for Electrocatalytic Synthesis of Urea.

ABSTRACT: Electrocatalytic coupling of CO and N₂ to synthesize urea under ambient conditions is considered a promising strategy to replace traditional industrial technology. It is crucial to find efficient electrocatalysts that can adsorb and activate N₂ and promote the C-N coupling reaction. Herein, a new two-dimensional porous carbon nitride material with multiactive sites is designed, in which boron and transition metal are embedded. Through a series of screening, B₂Cr₂, B₂Mn₂, and B₂Os₂ are predicted to be potential electrocatalysts for urea synthesis. Mechanistic studies are performed on bidentate metal-metal and metal-boron sites, and both NCON and CO mechanisms are explored. The electronic structure analys

SUBMITTER: Cao X 

PROVIDER: S-EPMC10785813 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature