Orbital-Engineered CuTi-NC/BiOBr Schottky Junction for Efficient Photocatalytic N 2 Fixation

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Abstract
The development of efficient photocatalytic systems for nitrogen fixation hinges on the precise regulation of charge separation and electron transfer kinetics. Here, we present a chemically bonded Schottky junction, CuTi0.25-NC/BiOBr, in which a nitrogen-doped carbon (NC) layer protects the embedded transition metals from overoxidation. In a sacrificial-agent-free aqueous environment, the CuTi0.25-NC/BOB heterojunction achieves an ammonia production rate of 764.1 μmol g-1 h-1 under simulated solar irradiation. This performance represents a 10-fold enhancement relative to pristine BOB and substantially surpasses that of metal-free NC/BOB and single-metal control systems. Mechanistic studies reveal that CuTi0.25-NC and BiOBr form Cu/Ti-O-Bi chemical bonds through d-p orbital interactions, which increase the electron density at the active Bi sites. This coupled modulation precisely tunes the p-band center of Bi, promoting N2 activation while enhancing interfacial stability and providing an atomic-level pathway for charge transfer. Our findings underscore the critical role of interfacial orbital coupling in heterostructure design and establish a strategic paradigm for constructing high-performance nitrogen fixation systems that transcend conventional heterojunction engineering.

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