Remote spin-state engineering of Fe2Ni clusters via a graphdiyne–MXene heterointerface for boosted N2 reduction

Dan Zhang; Xiaonan Wei; Junfei Ding; Shucheng Liu; Yanli Chen; Zhimei Sun; Qiong Peng

doi:10.1039/d6cc01441k

Remote spin-state engineering of Fe₂Ni clusters via a graphdiyne–MXene heterointerface for boosted N₂ reduction

Dan Zhang
, Xiaonan Wei
, Junfei Ding
, Shucheng Liu
, Yanli Chen
, Zhimei Sun
, Qiong Peng^*

^*此作品的通讯作者

材料科学与工程学院

Guizhou University

科研成果: 期刊稿件 › 文章 › 同行评审

摘要

Electrochemical ammonia synthesis is restricted by sluggish N₂ activation and competing hydrogen evolution. Spin-polarised DFT reveals that the graphdiyne substrate triggers a low- (3.01μ_B) to high-spin (6.91μ_B) transition in Fe₂Ni/MXene, markedly enhancing N₂ activation and hydrogenation. The hybrid catalyst exhibits a low onset potential of 0.39 V per RHE with suppressed hydrogen evolution, highlighting remote substrate-induced spin engineering for catalyst design.

源语言	英语
页（从-至）	10668-10672
页数	5
期刊	Chemical Communications
卷	62
期	42
DOI	https://doi.org/10.1039/d6cc01441k
出版状态	已出版 - 2 6月 2026

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10.1039/d6cc01441k

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title = "Remote spin-state engineering of Fe2Ni clusters via a graphdiyne–MXene heterointerface for boosted N2 reduction",

abstract = "Electrochemical ammonia synthesis is restricted by sluggish N2 activation and competing hydrogen evolution. Spin-polarised DFT reveals that the graphdiyne substrate triggers a low- (3.01μB) to high-spin (6.91μB) transition in Fe2Ni/MXene, markedly enhancing N2 activation and hydrogenation. The hybrid catalyst exhibits a low onset potential of 0.39 V per RHE with suppressed hydrogen evolution, highlighting remote substrate-induced spin engineering for catalyst design.",

author = "Dan Zhang and Xiaonan Wei and Junfei Ding and Shucheng Liu and Yanli Chen and Zhimei Sun and Qiong Peng",

note = "Publisher Copyright: This journal is {\textcopyright} The Royal Society of Chemistry, 2026.",

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T1 - Remote spin-state engineering of Fe2Ni clusters via a graphdiyne–MXene heterointerface for boosted N2 reduction

AU - Zhang, Dan

AU - Wei, Xiaonan

AU - Ding, Junfei

AU - Liu, Shucheng

AU - Chen, Yanli

AU - Sun, Zhimei

AU - Peng, Qiong

PY - 2026/6/2

Y1 - 2026/6/2

N2 - Electrochemical ammonia synthesis is restricted by sluggish N2 activation and competing hydrogen evolution. Spin-polarised DFT reveals that the graphdiyne substrate triggers a low- (3.01μB) to high-spin (6.91μB) transition in Fe2Ni/MXene, markedly enhancing N2 activation and hydrogenation. The hybrid catalyst exhibits a low onset potential of 0.39 V per RHE with suppressed hydrogen evolution, highlighting remote substrate-induced spin engineering for catalyst design.

AB - Electrochemical ammonia synthesis is restricted by sluggish N2 activation and competing hydrogen evolution. Spin-polarised DFT reveals that the graphdiyne substrate triggers a low- (3.01μB) to high-spin (6.91μB) transition in Fe2Ni/MXene, markedly enhancing N2 activation and hydrogenation. The hybrid catalyst exhibits a low onset potential of 0.39 V per RHE with suppressed hydrogen evolution, highlighting remote substrate-induced spin engineering for catalyst design.

UR - https://www.scopus.com/pages/publications/105038609889

U2 - 10.1039/d6cc01441k

DO - 10.1039/d6cc01441k

M3 - 文章

AN - SCOPUS:105038609889

SN - 1359-7345

VL - 62

SP - 10668

EP - 10672

JO - Chemical Communications

JF - Chemical Communications

IS - 42

ER -

Remote spin-state engineering of Fe2Ni clusters via a graphdiyne–MXene heterointerface for boosted N2 reduction

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Remote spin-state engineering of Fe₂Ni clusters via a graphdiyne–MXene heterointerface for boosted N₂ reduction