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Regulating the Interfacial Electronic Coupling of Fe2 N via Orbital Steering for Hydrogen Evolution Catalysis.
Advanced Materials ( IF 27.4 ) Pub Date : 2020-05-25 , DOI: 10.1002/adma.201904346 Yishang Wu 1 , Jinyan Cai 1 , Yufang Xie 1 , Shuwen Niu 1 , Yipeng Zang 1 , Shaoyang Wu 1 , Yun Liu 1 , Zheng Lu 1 , Yanyan Fang 1 , Yong Guan 2 , Xusheng Zheng 2 , Junfa Zhu 2 , Xiaojing Liu 1 , Gongming Wang 1 , Yitai Qian 1
Advanced Materials ( IF 27.4 ) Pub Date : 2020-05-25 , DOI: 10.1002/adma.201904346 Yishang Wu 1 , Jinyan Cai 1 , Yufang Xie 1 , Shuwen Niu 1 , Yipeng Zang 1 , Shaoyang Wu 1 , Yun Liu 1 , Zheng Lu 1 , Yanyan Fang 1 , Yong Guan 2 , Xusheng Zheng 2 , Junfa Zhu 2 , Xiaojing Liu 1 , Gongming Wang 1 , Yitai Qian 1
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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 Fe2N 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 Fe2N 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.
中文翻译：
经由轨道控制调节Fe2N的界面电子耦合，以进行氢气的析出催化。
操纵界面电子耦合的能力是实现催化剂按需功能的关键。本文证明，可以通过空位介导的轨道操纵有效地调节Fe 2 N的电子耦合以进行氢释放反应（HER）催化。易位结构分析表明，Fe 2的电子和配位态氮空位可以很好地控制氮，而空位与催化活性密切相关。理论研究进一步表明，氮的空位可以唯一地控制活性位的轨道取向，以调节电子耦合，从而有利于表面吸附能力。这项工作揭示了对实际系统中催化机理的理解，并可能有助于彻底改变目前用于HER的催化剂设计。
更新日期：2020-07-01
中文翻译：
经由轨道控制调节Fe2N的界面电子耦合，以进行氢气的析出催化。
操纵界面电子耦合的能力是实现催化剂按需功能的关键。本文证明，可以通过空位介导的轨道操纵有效地调节Fe 2 N的电子耦合以进行氢释放反应（HER）催化。易位结构分析表明，Fe 2的电子和配位态氮空位可以很好地控制氮，而空位与催化活性密切相关。理论研究进一步表明，氮的空位可以唯一地控制活性位的轨道取向，以调节电子耦合，从而有利于表面吸附能力。这项工作揭示了对实际系统中催化机理的理解，并可能有助于彻底改变目前用于HER的催化剂设计。
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