{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T13:25:06Z","timestamp":1768915506366,"version":"3.49.0"},"reference-count":29,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T00:00:00Z","timestamp":1768780800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Culture and Innovation of Hungary from the National Research, Development and Innovation Fund","award":["TKP2021-NKTA-21"],"award-info":[{"award-number":["TKP2021-NKTA-21"]}]},{"name":"National Research, Development and Innovation Office Hungary","award":["NKFIH K137720"],"award-info":[{"award-number":["NKFIH K137720"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>From an energetic, economic and environmental perspective, the selective removal of carbon dioxide and hydrogen sulfide from industrial natural gas streams is crucial. For this purpose, adsorption separation using nanoporous zeolites composed solely of silicon and oxygen atoms is a promising and environmentally friendly alternative to conventional adsorption and absorption processes. In this study, the adsorption of binary and ternary gas mixtures containing carbon dioxide, methane and\/or hydrogen sulfide was examined with more than 100 different pure silica zeolites using atomic-resolution grand canonical Monte Carlo simulations. The IZA database was searched primarily for zeolites that could potentially be used to separate carbon dioxide from methane. However, many of the frameworks found were also suitable for the selective separation of hydrogen sulfide. The dependence of the calculated selectivities on pressure, temperature and gas composition was investigated, and a multi-step adsorption test was also performed with the zeolites showing the best performance. An empirical relationship was observed between certain structural parameters and the preference for binding carbon dioxide. This equation was then used to systematically screen a large database of theoretical zeolites. As a result, not only some IZA zeolites but also several theoretical zeolite structures were identified that strongly favor the adsorption of carbon dioxide over methane.<\/jats:p>","DOI":"10.3390\/nano16020131","type":"journal-article","created":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T08:23:56Z","timestamp":1768811036000},"page":"131","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Simulation of the Adsorption Separation of Acidic Natural Gas Contaminants with Zeolites"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3261-7078","authenticated-orcid":false,"given":"Tam\u00e1s","family":"Krist\u00f3f","sequence":"first","affiliation":[{"name":"Center for Natural Sciences, University of Pannonia, Egyetem str. 10, H-8200 Veszpr\u00e9m, Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Levente","family":"Fodor","sequence":"additional","affiliation":[{"name":"Center for Natural Sciences, University of Pannonia, Egyetem str. 10, H-8200 Veszpr\u00e9m, Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,1,19]]},"reference":[{"key":"ref_1","unstructured":"Baerlocher, C., and McCusker, L. (2025, May 11). Database of Zeolite Structures. Available online: http:\/\/www.iza-structure.org\/databases."},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Tengku Hassan, T.N.A., Shariff, A.M., Mohd Pauzi, M.M., Khidzir, M.S., and Surmi, A. (2022). Insights on Cryogenic Distillation Technology for Simultaneous CO2 and H2S Removal for Sour Gas Fields. Molecules, 27.","DOI":"10.3390\/molecules27041424"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"975","DOI":"10.1021\/acs.chemrev.7b00095","article-title":"Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal\u2013Organic Framework Adsorbents and Membranes","volume":"117","author":"Shah","year":"2017","journal-title":"Chem. Rev."},{"key":"ref_4","doi-asserted-by":"crossref","unstructured":"Li, Y., Bai, Y., Wang, Z., Gong, Q., Li, M., Bo, Y., Xu, H., Jiang, G., and Chi, K. (2023). Exquisitely constructing a robust MOF with dual pore sizes for efficient CO2 capture. Molecules, 28.","DOI":"10.3390\/molecules28176276"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"18898","DOI":"10.1039\/C8TA04939D","article-title":"Computational screening of hydrophobic metal-organic frameworks for the separation of H2S and CO2 from natural gas","volume":"6","author":"Qiao","year":"2018","journal-title":"J. Mater. Chem. A"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"29693","DOI":"10.1039\/D4RA04537H","article-title":"A comprehensive review of enhanced CO2 capture using activated carbon derived from biomass feedstock","volume":"14","author":"Kundu","year":"2024","journal-title":"RSC Adv."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"601","DOI":"10.1016\/S0016-2361(98)00185-9","article-title":"Transition Metal Oxides for Hot Gas Desulphurisation","volume":"78","author":"Elseviers","year":"1999","journal-title":"Fuel"},{"key":"ref_8","unstructured":"Deem, M.W. (2020, April 16). Predicted Crystallography Open Database (PCOD). Available online: http:\/\/www.hypotheticalzeolites.net\/database\/deem."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1107\/S0021889805002384","article-title":"Inorganic structure prediction with GRINSP","volume":"38","year":"2005","journal-title":"J. Appl. Crystallogr."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"12407","DOI":"10.1039\/c0cp02255a","article-title":"A database of new zeolite-like materials","volume":"13","author":"Pophale","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1039\/D2DD00056C","article-title":"Ranking the synthesizability of hypothetical zeolites with the sorting hat","volume":"1","author":"Helfrecht","year":"2022","journal-title":"Digit. Discov."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1673","DOI":"10.1002\/anie.201206340","article-title":"Criteria for zeolite frameworks realizable for target synthesis","volume":"52","author":"Li","year":"2013","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_13","doi-asserted-by":"crossref","unstructured":"Mambetova, M., Dossumov, K., Baikhamurova, M., and Yergaziyeva, G. (2024). Sorbents Based on Natural Zeolites for Carbon Dioxide Capture and Removal of Heavy Metals from Wastewater: Current Progress and Future Opportunities. Processes, 12.","DOI":"10.3390\/pr12102071"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"5938","DOI":"10.1002\/anie.201600612","article-title":"Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas","volume":"55","author":"Shah","year":"2016","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"154116","DOI":"10.1016\/j.cej.2024.154116","article-title":"Multi-scale computational screening of all-silica zeolites for adsorptive separation of ternary (H2S\/CO2\/CH4) mixtures","volume":"496","author":"Yoon","year":"2024","journal-title":"Chem. Eng. J."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1080\/08927022.2021.1914336","article-title":"Atomistic simulation study of the adsorptive separation of hydrogen sulphide\/alkane mixtures on all-silica zeolites","volume":"48","author":"Bucsai","year":"2022","journal-title":"Mol. Sim."},{"key":"ref_17","first-page":"112041","article-title":"Assessment of adsorptive separation performance of hypothetical pure silica zeolites by using a fast structural characterization and atomistic simulation predictions","volume":"369","year":"2024","journal-title":"Microporous Mesoporous Mater."},{"key":"ref_18","doi-asserted-by":"crossref","unstructured":"Wang, S., Jiang, X., Wang, Y., Liu, J., Qiu, X., Liu, L., Gao, S., Yang, X., Ma, J., and Zhang, C. (2024). Molecular Simulation of Adsorption of CO2 from a Combustion Exhaust Mixture of Zeolites with Different Topological Structures. Processes, 12.","DOI":"10.3390\/pr12122730"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1080\/08927022.2015.1010082","article-title":"RASPA: Molecular simulation software for adsorption and diffusion in flexible nanoporous materials","volume":"42","author":"Dubbeldam","year":"2016","journal-title":"Mol. Sim."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1253","DOI":"10.1080\/08927022.2013.819102","article-title":"On the Inner Workings of Monte Carlo Codes","volume":"39","author":"Dubbeldam","year":"2013","journal-title":"Mol. Sim."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"24375","DOI":"10.1021\/jp4074224","article-title":"TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites","volume":"117","author":"Shah","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"16029","DOI":"10.1039\/C8TA03737J","article-title":"Systematic molecular model development with reliable charge distributions for gaseous adsorption in nanoporous materials","volume":"6","author":"Cho","year":"2018","journal-title":"J. Mater. Chem. A"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1260\/026361709789868929","article-title":"Fullerene-intercalated Graphene Nano-containers\u2014Mechanism of Argon Adsorption and High-pressure CH4 and CO2 Storage Capacities","volume":"27","author":"Terzyk","year":"2009","journal-title":"Adsorpt. Sci. Technol."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"1676","DOI":"10.1002\/aic.690470719","article-title":"Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen","volume":"47","author":"Potoff","year":"2001","journal-title":"AIChE J."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"1045","DOI":"10.1007\/s10450-013-9528-1","article-title":"Adsorption isotherms of H2S and CO2 over CH4 for the Si-CHA zeolite","volume":"19","author":"Maghsoudi","year":"2013","journal-title":"Adsorption"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"9849","DOI":"10.1021\/acs.chemmater.0c03575","article-title":"Materials informatics with PoreBlazer v4.0 and the CSD MOF database","volume":"32","author":"Sarkisov","year":"2020","journal-title":"Chem. Mater."},{"key":"ref_27","first-page":"27","article-title":"Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants","volume":"373","author":"Perram","year":"1980","journal-title":"Proc. R. Soc. Lond. Ser. A Math. Phys. Sci."},{"key":"ref_28","unstructured":"Allen, M.P., and Tildesley, D.J. (1987). Computer Simulation of Liquids, Clarendon Press."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1021\/ie50506a049","article-title":"Adsorption isotherms for pure hydrocarbons","volume":"44","author":"Koble","year":"1952","journal-title":"Ind. Eng. Chem."}],"container-title":["Nanomaterials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/2\/131\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T08:48:32Z","timestamp":1768812512000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/2\/131"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,1,19]]},"references-count":29,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2026,1]]}},"alternative-id":["nano16020131"],"URL":"https:\/\/doi.org\/10.3390\/nano16020131","relation":{},"ISSN":["2079-4991"],"issn-type":[{"value":"2079-4991","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,1,19]]}}}