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Regulating the Interfacial Electronic Coupling of Fe 2 N via Orbital Steering for Hydrogen Evolution Catalysis
Author(s) -
Wu Yishang,
Cai Jinyan,
Xie Yufang,
Niu Shuwen,
Zang Yipeng,
Wu Shaoyang,
Liu Yun,
Lu Zheng,
Fang Yanyan,
Guan Yong,
Zheng Xusheng,
Zhu Junfa,
Liu Xiaojing,
Wang Gongming,
Qian Yitai
Publication year - 2020
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201904346
Subject(s) - catalysis , materials science , coupling (piping) , vacancy defect , electronic structure , chemical physics , hydrogen , nanotechnology , orientation (vector space) , crystallography , computational chemistry , chemistry , organic chemistry , composite material , geometry , mathematics
The capability of manipulating the interfacial electronic coupling is the key to achieving on‐demand functionalities of catalysts. Herein, it is demonstrated that the electronic coupling of Fe 2 N can be effectively regulated for hydrogen evolution reaction (HER) catalysis by vacancy‐mediated orbital steering. Ex situ refined structural analysis reveals that the electronic and coordination states of Fe 2 N can be well manipulated by nitrogen vacancies, which impressively exhibit strong correlation with the catalytic activities. Theoretical studies further indicate that the nitrogen vacancy can uniquely steer the orbital orientation of the active sites to tailor the electronic coupling and thus benefit the surface adsorption capability. This work sheds light on the understanding of the catalytic mechanism in real systems and could contribute to revolutionizing the current catalyst design for HER and beyond.