Chen, Yu-ChingYu-ChingChenLiao, Yin-SongYin-SongLiaoChen Po HanJYH PIN CHOUTsai, Cheng-KuoCheng-KuoTsaiLin, Yi-DongYi-DongLinLin, Yan-GuYan-GuLinPeng, Yu-RenYu-RenPengWu, Jyh MingJyh MingWu2025-10-272025-10-272025-10-0619360851https://www.scopus.com/record/display.uri?eid=2-s2.0-105019105125&origin=resultslisthttps://scholars.lib.ntu.edu.tw/handle/123456789/732921Eco-friendly ammonia (NH3) production is critical for advancing sustainable agriculture and industry. This study introduces a sustainable, cleaner approach using MoS2nanoflowers (NFs) to synthesize NH3directly from water and air without the need for sacrificial agents. The advanced design leverages double sulfur vacancies (V2s) in MoS2NFs (V2s-MoS2NFs) and their piezoelectric properties, achieving a noteworthy production efficiency of 8374.8 ± 140.1 μmol L–1g–1h–1(absolute production rate of 0.84 ± 0.01 μmol h–1). This outperforms most existing photocatalysts and piezocatalysts and rivals advanced electrocatalysts. The catalyst demonstrated exceptional stability, producing 36.55 mmol L–1g–1(equivalent to an absolute yield of 3.655 μmol) with N2and 26.03 mmol L–1g–1(equivalent to an absolute yield of 2.603 μmol) with air over 8 h. In situ Raman spectroscopy revealed intensifying peaks at ∼819 and 993 cm–1under N2gas, attributed to Mo–N stretching vibrations. Additionally, in situ diffuse reflectance infrared Fourier-transform spectroscopy showed N2adsorption configurations, including side-on adsorption, indicative of N≡N bond elongation on the catalyst surface. Density functional theory calculations corroborated these findings, illustrating how unpaired Mo d orbital electrons near sulfur vacancies activate N2dissociation via backdonation to N2’s antibonding π orbitals. This research highlights the transformative potential of piezocatalytic systems for nitrogen reduction reactions using atmospheric N2and water, providing a basis for sustainable energy solutions. © 2025 The Authors. Published by American Chemical Societytrueatmospheric nitrogen reduction reactionMoS2piezocatalysissulfur vacanciessustainable energy[SDGs]SDG2[SDGs]SDG7[SDGs]SDG8[SDGs]SDG9[SDGs]SDG12journal article10.1021/acsnano.5c119032-s2.0-105019105125