The inherently corrosive and explosive nature of ammonia presents significant environmental and health hazards, highlighting the critical challenge of developing high-efficiency adsorbents for its removal. In this study, a dual-active site-modified silica aerogel containing Brønsted acid (−SO3H) and metal ions (Zn2+) was synthesized using both sol–gel and physical deposition methods for ammonia adsorbent. The optimally modified 3SO3H@SA aerogel displayed an adsorption capacity of 2.38 mmol·g−1. The incorporation of nanosized Zn2+ active sites boosted this capacity to 5.14 mmol·g−1, making a 210 % enhancement over the unmodified aerogel. Kinetic and NH3-TPD analyses underscored the increasing importance of chemical adsorption with the rise in active site abundance. Quantum chemical simulations elucidated the molecular-level adsorption mechanism, corroborating experimental results. The synergy between metal ions and acidic functionalities in this dual-modified aerogel demonstrates its efficacy and potential in NH3 adsorption applications, offering convincing insights for the development of high-capacity ammonia adsorbents.
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