Beyond the Haber-Bosch process: graphdiyne as an active platform for sustainable ammonia synthesis
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Abstract
Sustainable ammonia production under ambient conditions is a potential alternative to the fossil-fuel-dependent and CO2-intensive Haber-Bosch route. However, the practical realization of such routes is impeded by the scarcity of catalysts capable of delivering high activity, selectivity, and durability simultaneously. Graphdiyne (GDY), a two-dimensional carbon allotrope with an intrinsically heterogeneous sp/sp2-hybridized framework, has emerged as a transformative active platform to address this challenge. GDY offers unique advantages that are particularly beneficial for nitrogen fixation; for example, the noninteger charge transfer between GDY and metal atoms can stabilize unconventional zero-valent metal atoms and modulate their d-band centers for optimal N2/NOx activation. The natural alkyne-rich pore structure facilitates the assembly of active species from single atoms to clusters, maximizing site utilization and preventing aggregation. This review provides a focused and systematic analysis of GDY-based catalysts for ammonia synthesis. The design principles, including electronic modulation, spatial confinement, and interfacial synergy, that govern the construction of high-performance GDY catalysts are introduced. The applications of the catalysts in both the nitrogen reduction reaction (NRR) and nitrate reduction reaction (NtRR) are then critically discussed, with particular emphasis on the mechanistic origins of enhanced activity and suppressed competing reactions. Finally, the key challenges that remain in this field are identified, and future research directions are proposed to guide the development of GDY-based catalysts toward practical and sustainable ammonia production.
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Wang, S.; Wang, G.; Xiao, H.; Wu, H.; Xue, Y. Beyond the Haber-Bosch process: graphdiyne as an active platform for sustainable ammonia synthesis. Catal. Energy Environ. 2026, 1, 5. https://dx.doi.org/10.20517/cee.2026.13
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