Design of Twisted Two-Dimensional Heterostructures and Performance Regulation Descriptor for Electrocatalytic Ammonia Production from Nitric Oxide
Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide The electrocatalytic reduction of nitric oxide (NO) to ammonia (NH 3 ) represents an attractive alternative for valorizing waste NO streams (NORR). However, discovering efficient catalysts for NO-to-NH 3 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 various transition metal-intercalated twisted heterostructures, we have investigated systematically the NORR pathways across 30 candidates. The results show that the rBN-Ti-Gθ and rBN-V-Gθ heterostructures exhibit exceptional NO-to-NH 3 catalytic performance under optimized twisting conditions. Additionally, using sure independence screening and sparsifying operator (SISSO) for model training, we propose a descriptor and establish a relationship between the twist angle and catalytic activity. This study bridges the gap in applying twisted heterostructures to NORR electrocatalysis and provides new insights and strategies for designing high-performance NORR catalysts.
DOI: 10.1021/jacs.5c02696
Authors: Xingxing Wen, Oleg V. Prezhdo, Lai Xu
Institutions: Soochow University, University of Southern California
Language: English
Subfield: Catalysis
Field: Chemical Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: Suzhou Key Laboratory of Functional Nano and Soft Materials, U.S. Department of Energy, University of Southern California, National Natural Science Foundation of China, Jiangsu University, Soochow University, Collaborative Innovation Center of Suzhou Nano Science and Technology, Higher Education Discipline Innovation Project, Basic Energy Sciences
OpenAlex ID: W4409538585