Low-cost and efficient electrocatalysts are urgently required for the N 2 reduction reaction (NRR) to produce NH 3 under ambient conditions. By using first-principles calculation, we systematically investigated the NRR catalytic activity of the transition metal (TM, including Mn, Fe, Co, and Ni) monomer-, dimer-, and trimer-anchored graphdiyne (GDY) monolayers. It is shown that most of the TM monomer-and dimer-anchored GDY monolayers have enhanced NRR catalytic activity compared with the Ru(0001) stepped surface. Especially, the Co dimer-anchored GDY monolayer (Co 2 @GDY) exhibits the best NRR catalytic activity with the onset potential of −0.43 V and a high ability to suppress the competing hydrogen evolution reaction. The high NRR catalytic activity of Co 2 @GDY could be attributed to the localized electronic states near the Fermi level and the strong electron-donating ability of the GDY monolayer. Furthermore, an approximate linear trend between the predicted onset potential and the N adsorption energy is revealed, which may act as a simple descriptor for the intrinsic NRR catalytic activity of such catalysts. Our findings not only propose an efficient and low-cost double-atom catalyst for NRR but also provide a new clue for designing TM atomic catalysts based on GDY sheets for various electrocatalysis applications.

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In article number https://doi.org/10.1002/adfm.201705268, Yonghui Deng and co‐workers report the rational design and synthesis of Pt nanoparticles sensitized ordered mesoporous WO3. A facile co‐assembly strategy results in superior performance in carbon monoxide sensing owing to the rationally combined merits of the high porosity of mesoporous WO3 and the chemical and electronic sensitization effects of Pt.

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