Thermodynamic and spectroscopic characterization of CH4, CO2 and NH3 adsorption on silver nanoclusters via DFT methods

1. Ohata M, Sakurai H, Nishiguchi K, Utani K, Gunther D (2015) Direct analysis of ultra-trace semiconductor gas by inductively coupled plasma mass spectrometry coupled with gas to particle conversion-gas exchange technique. Anal Chim Acta 891:73–78. https://doi.org/10.1016/j.aca.2015.06.04810.1016/j.aca.2015.06.048 ↗

2. Peterson GW, Rossin JA (2012) Removal of chlorine gases from streams of air using reactive zirconium hydroxide based filtration media. Ind Eng Chem Res 51(l):2675–2681. https://doi.org/10.1021/ie200809r10.1021/ie200809r ↗

3. Babu DJ, Puthusseri D, Kuhl FG, Okeil S, Bruns M, Hampe M, Schneider JJ (2018) SO2 gas adsorption on carbon nanomaterials: a comparative study. Beilstein J Nanotechnol 9:1782–1792. https://doi.org/10.3762/bjnano.9.169.5110.3762/bjnano.9.169.51 ↗

4. Zhu Q, Wang X, Chen D, Wu X, Zhang C, Zou W, Shen J (2019) Highly porous carbon xerogels doped with cuprous chloride for effective CO adsorption. ACS Omega 4:6138–6143. https://doi.org/10.1021/acsomega.8b0364710.1021/acsomega.8b03647 ↗

5. Nelli D, Roncaglia C, Ferrando R, Kataya Z, Garreau Y, Coati A, Andreazza-Vignolle C, Andreazza P (2023) Sudden collective atomic rearrangements trigger the growth of defect-free silver icosahedra. Nanoscal 15:18891–18900. https://doi.org/10.1039/D3NR04530G10.1039/D3NR04530G ↗

6. Shen H, Liu J, Zhang L (2025) Molecular dynamics modeling of changes for packing structures and atomic pressure as well as thermodynamics behaviors of Ag clusters on heating and cooling. Adv Ther Simul e00084. https://doi.org/10.1002/adts.20250008410.1002/adts.202500084 ↗

7. Gafner Y, Ryzhokova D, Gafner S, Redel L, Poletaev G (2024) Computer analysis of the structure of Ag nanoparticles obtained by vacuum-thermal synthesis. J Nanoparticle Res 26:215. https://doi.org/10.1007/s11051-024-06127-810.1007/s11051-024-06127-8 ↗

8. Canestrari N, Nelli D, Ferrando R (2025) General theory for packing isohedral shells into multi-component aggregates. Nat Commun 16:165510.1038/s41467-025-56952-1 ↗

9. Loffreda D, Foster DM, Palmer RE, Tarrat N (2021) Importance of defective and nonsymmetric structures in silver nanoparticles. J Phys Chem Lett 12:3705–371110.1021/acs.jpclett.1c00259 ↗

10. Akhtar N, Malik S, Muhammad F, Ullah Z (2025) CuO nanoparticles: tuning properties for energy and optoelectronic applications. Nano Select e070015. https://doi.org/10.1002/nano.7001510.1002/nano.70015 ↗

11. Sattar F, Wang Z, Zhou X, Ullah Z (2024) Battling hazardous gas molecules with kekulene surfaces: a computational study. J Mol Liq 407:1255099. https://doi.org/10.1016/j.molliq.2024.12509910.1016/j.molliq.2024.125099 ↗

12. Ullah Z, Sattar F, Kim HJ, Jang S, Mary YS, Zhan X, Kwon HW (2022) Computational study of toxic gas removal. J Mol Liq 365:120213. https://doi.org/10.1016/j.molliq.2022.12021310.1016/j.molliq.2022.120213 ↗

13. Al-Otaibi JS, Mary YS, Mary YS, Gamberini MC (2024) Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: sensing mechanism, SERS activity and docking studies by DFT. Comput Theor Chem 1237:114662. https://doi.org/10.1016/j.comptc.2024.11466210.1016/j.comptc.2024.114662 ↗

14. Al-Otaibi JS, Mary YS, Mary YS, Al-Saadi AA (2024) Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties. Comput Theor Chem 1235:114543. https://doi.org/10.1016/j.comptc.2024.11454310.1016/j.comptc.2024.114543 ↗

15. Al-Otaibi JS, Mary YS, Mary YS, Acharjee N, Al-Saadi AA, Gamberini MC (2024) Influence of pyramidal M20 (M=Cu, Ag and Au) clusters on SERS and noncovalent interactions toward tuberculosis drug pretomanid (PTD): DFT study. J Comput Biophys Chem 23:47–61. https://doi.org/10.1142/S273741652350050310.1142/S2737416523500503 ↗

16. Al-Otaibi JS, Mary YS, Mary YS, Thomas R, Costa RA (2023) DFT investigations on the interactions between pyrimidine derivatives and Ag/Au/Cu metal clusters: solvation effects and reactivity analysis. J Cluster Sci 34:2847–2858. https://doi.org/10.1007/s10876-023-02429-410.1007/s10876-023-02429-4 ↗

17. Al-Otaibi JS, Mary YS, Mary YS, Mondal A, Acharjee N, Gawad J (2023) Insights on adsorption properties of a DNA base, guanine one nano metal cages (Ag24/Au24/Cu24): DFT, SERS, NCI and solvent effects. J Mol Struct 1285:135541. https://doi.org/10.1016/j.molstruc.2023.13554110.1016/j.molstruc.2023.135541 ↗

18. Al-Otaibi JS, Mary YS, Mary YS, Trivedi R, Chakraborty B, Thomas R (2023) Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects. Struct Chem 34:867–877. https://doi.org/10.1007/s11224-022-02052-510.1007/s11224-022-02052-5 ↗

19. Al-Otaibi JS, Mary YS, Mary YS, Thomas R (2022) Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity. Spectrochim Acta 264:120233. https://doi.org/10.1016/j.saa.2021.12023310.1016/j.saa.2021.120233 ↗

20. Al-Otaibi JS, Mary YS, Kratky M, Vinsova J, Gamberini MC (2025) SERS spectra and MD simulations of a bioactive diiodobenzaldehyde derivative: experimental and theoretical investigations. ChemSelect 10:e02385. https://doi.org/10.1002/slct.20250238510.1002/slct.202502385 ↗

21. Al-Otaibi JS, Mary YS, Kratky M, Vinsova J, Gamberini MC (2025) Exploring the interaction of –chlorophenyl adamantan-1-yl-carbamate with silver colloid nanoparticles: SERS, DFT, and MD simulations. J Mol Liq 325:128201. https://doi.org/10.1016/j.molliq.2025.12820110.1016/j.molliq.2025.128201 ↗

22. Al-Otaibi JS, Mary YS, Mary YS, Kratky M, Vinsova J, Gamberini MC (2024) Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene) amino] rhodanine – experimental, DFT and MD analyses in solvents. J Indian Chem Soc 101:101205. https://doi.org/10.1016/j.jics.2024.10120510.1016/j.jics.2024.101205 ↗

23. Al-Otaibi JS, Mary YS, Mary YS, Kratky M, Vinsova J, Gamberini MC (2023) Insights into the adsorption nature of a bioactive anticancer derivative of benzenesulfonate on silver colloids at various concentrations: experimental and DFT investigations. Polycycl Aromat Compd 44:3009–3021. https://doi.org/10.1080/10406638.2023.222844910.1080/10406638.2023.2228449 ↗

24. Mary YS, Mary YS, Kratky M, Vinsova J, Gawad J, Gamberini MC (2023) The concentration dependent SERS studies of a bioactive 4-chlorobenzylidene derivative: experimental and DFT investigations. J Mol Liq 381:121855. https://doi.org/10.1016/j.molliq.2023.12185510.1016/j.molliq.2023.121855 ↗

25. Gaussian 16, Revision A.03, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci BD, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams-Young D, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota D, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven K, Throssell K, Montgomery Jr JA, Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian Inc Wallingford CT.

26. Gauss View, Version 6.1, Dennington R, Keith TA, Millam JM (2016) Semichem Inc Shawnee Mission KS.

27. Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82:270–283. https://doi.org/10.1063/1.44879910.1063/1.448799 ↗

28. Zhao JY, Zhang Y, Zhu LG (2004) Theoretical studies on vibrational spectra of mixed cyanide-halide complexes of gold(III). Journal of Molecular Structure: THEOCHEM 671:179–187. https://doi.org/10.1016/j.theochem.2003.10.06510.1016/j.theochem.2003.10.065 ↗

29. Yunus U, Khan ME, Sadiq S, Aamir M, Ullah Z, Bhatti MH, Sher M, Chaudhry G (2024) Methotrexate-loaded Fe-metal organic frameworks: synthesis, characterizations and drug release investigations. J Drug Deliv Sci Technol 97:105790. https://doi.org/10.1016/j.ddst.2024.10579010.1016/j.ddst.2024.105790 ↗

30. Padash R, Esfahani MR, Rad AS (2021) The computational quantum mechanical study of sulfamide drug adsorption onto X12Y12 fullerene-like nanocages: detailed DFT and QTAIM investigations. J Biomol Struct Dyn 39:5427–5437. https://doi.org/10.1080/07391102.2020.179299110.1080/07391102.2020.1792991 ↗

31. Ullah Z, Mustafa B, Kim HJ, Mary YS, Mary YS, Kwon HW (2022) DFT of 5- fluoro-2-oxo-1H-pyrazine-3-carboxamide (OPC) adsorption, spectroscopic, solvent effect, and SERS analysis. J Mol Liq 357:119076. https://doi.org/10.1016/j.molliq.2022.11907610.1016/j.molliq.2022.119076 ↗

32. Al-Otaibi JS, Mary YS, Mary YS, Thomas R (2022) Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x=4,5, y=2/1 and M=Au/Ni/Cu) using DFT/SERS analysis. Comput Theor Chem 1208:113569. https://doi.org/10.1016/j.comptc.2021.11356910.1016/j.comptc.2021.113569 ↗

33. Mary YS, Mary YS, Kratky M, Vinsova J, Baraldi C, Gamberini MC (2021) DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative. J Mol Struct 1228:129680. https://doi.org/10.1016/j.molstruc.2020.12968010.1016/j.molstruc.2020.129680 ↗

34. Ullah Z, Kraimi A, Kim HJ, Jang S, Mary YS, Kwon HW (2022) Selective detection of F- ion and SO2 molecule: an experimental and DFT study. J Mol Liq 359:119329. https://doi.org/10.1016/j.molliq.2022.11932910.1016/j.molliq.2022.119329 ↗