Defect Engineering Metal-Free Polymeric Carbon Nitride Electrocatalyst for Effective Nitrogen Fixation under Ambient Conditions.

By Chade Lv, Yumin Qian, Chunshuang Yan, Yu Ding, Yuanyue Liu, Gang Chen, Guihua Yu. Angewandte Chemie, 2018

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Electrocatalytic nitrogen reduction reaction (NRR) under ambient conditions provides an intriguing picture for the conversion of N2 into NH3 . However, electrocatalytic NRR mainly relies on metal-based catalysts, and it remains a grand challenge in enabling effective N2 activation on metal-free catalysts. Here we report a defect engineering strategy to realize effective NRR performance (NH3 yield: 8.09 μg h-1  mg-1cat. , Faradaic efficiency: 11.59 %) on metal-free polymeric carbon nitride (PCN) catalyst. Illustrated by density functional theory calculations, dinitrogen molecule can be chemisorbed on as-engineered nitrogen vacancies of PCN through constructing a dinuclear end-on bound structure for spatial electron transfer. Furthermore, the N-N bond length of adsorbed N2 increases dramatically, which corresponds to "strong activation" system to reduce N2 into NH3 . This work also highlights the significance of defect engineering for improving electrocatalysts with weak N2 adsorption and activation ability.

Subfields: Catalysis, Organic Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/b77255d26b4c8a53e3198fd1920935b8dec98573

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