Design of Twisted Two-Dimensional Heterostructures and Performance Regulation Descriptor for Electrocatalytic Ammonia Production from Nitric Oxide.

ABSTRACT: The electrocatalytic reduction of nitric oxide (NO) to ammonia (NH₃) represents an attractive alternative for valorizing waste NO streams (NORR). However, discovering efficient catalysts for NO-to-NH₃ conversion remains challenging. We have designed metal-intercalated twisted graphene-BN heterostructures, in which metal atoms act as electron-transfer bridges. The twisted configuration facilitates cross-interface charge transfer, redistributing electrons from the graphene-metal interface to the metal-BN interface and BN surface. This electronic modulation enables boron atom adjacent to the metal center in BN to serve as active sites, promoting strong chemisorption and enhanced activation of NO. After high-throughput screening of the stability and NO capture ability of

SUBMITTER: Wen X 

PROVIDER: S-EPMC12046549 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature