First-Principles Study of Bimetallic Pairs Embedded on Graphene Co-Doped with N and O for N₂ Electroreduction.

ABSTRACT: The electrocatalytic nitrogen reduction reaction (NRR) is considered a viable alternative to the Haber-Bosch process for ammonia synthesis, and the design of highly active and selective catalysts is crucial for the industrialization of the NRR. Dual-atom catalysts (DACs) with dual active sites offer flexible active sites and synergistic effects between atoms, providing more possibilities for the tuning of catalytic performance. In this study, we designed 48 graphene-based DACs with N₄O₂ coordination (MM'@N₄O₂-G) using density functional theory. Through a series of screening strategies, we explored the reaction mechanisms of the NRR for eight catalysts in depth and revealed the "acceptance-donation" mechanism between the active sites and the N

SUBMITTER: Dong H 

PROVIDER: S-EPMC10891683 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature