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Revealing the Role of X 12 Y 12 Nanocages ( X = B, In; Y = N, Sb) in NH 3 Gas Adsorption: toward Gas Sensor Application

2025; American Chemical Society; Linguagem: Inglês

10.1021/acsomega.4c06143

2470-1343

Edi Hidayat, Silmi Rahma Amelia, Nita Dwi Fitriani, Issana Pramordha Wardhani, Rike Pradila, Alif Ijlal Wafi, Nadia Maharani Chadiza, Tety Sudiarti, Yuly Kusumawati, Fahdzi Muttaqien, Atthar Luqman Ivansyah,

Advanced Thermoelectric Materials and Devices

The dangers of ammonia gas (NH3) to human health must be considered. Exposure to NH3 gas can have several adverse effects, including harm to the skin; irritation of the eyes, nose, and throat; and damage to the respiratory system. New materials are being developed for use in gas sensors to mitigate the hazards associated with ammonia exposure. This study investigated the X12Y12 nanocages (X = B, In; Y = N, Sb), B12Sb12, In12N12, and In12Sb12, specifically for their potential as NH3 gas sensors for the first time, alongside B12N12. Utilizing density functional theory (DFT) at the theoretical level of B3LYP-D4/LANL2DZ, all adsorption processes and their properties were analyzed. All theoretical adsorption systems occurred via chemisorption and changed the electronic state after the adsorption process because of band gap/reactivity changes, as observed in the DOS graph and UV–vis spectrum. NBO analysis revealed strong interactions for all X12Y12 nanocages. In QTAIM analysis, the interactions that occur are partial covalent interactions marked by positive ∇2ρ and negative HBCP values. The interaction region indicator (IRI), independent gradient model based on Hirshfeld partition (IGMH), and electrostatic potential (ESP) of all nanocages are studied in depth. In ALMO-EDA2, the contribution of stability is dominated by electrostatic energy with a value of more than 55%. AIMD simulations show that, during adsorption, all nanocage adsorption systems with NH3 gas remain bound up to 5000 fs of observation. B12N12 shows the best nanocages that are compared in this study with adsorption energy of −181.9472 kJ/mol.