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• W4387640372 abstract "Photocatalytic ammonia (NH3) synthesis from air and water without external energy input or sacrificial agents is an attractive approach for nitrogen fixation. However, finding a suitable photocatalyst with strong optical absorption, efficient photogenerated carrier separation, and adequate driving force (potentials of photoinduced carriers) to trigger the nitrogen reduction reactions (NRRs) and oxygen evolution reactions (OERs) simultaneously is challenging. Herein, we propose a direct Z-scheme photocatalytic system based on a two-dimensional metal-free BC4N/aza-CMP heterobilayer. The results of density functional theory and time-dependent ab initio nonadiabatic molecular dynamics reveal that the photoexcited carriers in the BC4N/aza-CMP heterobilayer follow a Z-scheme migration route, leading to the efficient charge carrier separation and spatially separated reaction sites for NRR (BC4N layer) and OER (aza-CMP layer). Moreover, the appropriate band gaps and energy levels of the BC4N/aza-CMP heterobilayer enable efficient solar energy capture and provide sufficient driving force (1.01 V for NRR and 2.11 V for OER) to initiate the redox reactions. Additionally, the activation of the N≡N bond by B atoms in the BC4N layer promotes the sequential hydrogenation of N atoms and reduces the overpotential of NRR. Consequently, the NRR and OER can proceed spontaneously, driven by photogenerated carriers with no need for sacrificial agents. The predicted maximum value of solar-to-chemical efficiency is 7.59%. This work will be an important reference for the rational design of direct Z-scheme photocatalysts for NRR and promote the development of solar-driven NH3 synthesis." @default.
• W4387640372 created "2023-10-15" @default.
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• W4387640372 date "2023-10-12" @default.
• W4387640372 modified "2023-10-15" @default.
• W4387640372 title "Direct Z-scheme photocatalytic nitrogen reduction to ammonia with water in metal-free BC4N/aza-CMP heterobilayer" @default.
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• W4387640372 doi "https://doi.org/10.1007/s40843-023-2587-7" @default.
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