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Photocatalytic nitrogen reduction reaction (NRR) is becoming a promising route for producing green and sustainable ammonia under ambient conditions. However, the development of highly efficient photocatalysts for NRR still remains a grand challenge as a result of the sluggish activation of inert N2, the competitive hydrogen evolution reaction (HER), and inadequate photogenerated external potential, which usually cause extremely poor NRR performance and low light utilization efficiency. Herein, on the basis of density functional theory (
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