徐来教授及其合作者在j. am. chem. soc.上发表论文-尊龙凯时

作者：

xingxing wen¹, oleg v. prezhdo²* , and lai xu¹*

单位：

¹institute of functional nano & soft materials (funsom), jiangsu key laboratory of advanced negative carbon technologies, jiangsu key laboratory for carbon-based functional materials & devices, joint international research laboratory of carbon-based functional materials and devices, soochow university, suzhou, jiangsu 215123, people’s republic of china

²department of chemistry, university of southern california, los angeles, california 90089, united states

摘要：

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 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-nh₃ 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.

影响因子：

14.5

分区情况：

一区

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