{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,11]],"date-time":"2025-09-11T19:51:39Z","timestamp":1757620299975,"version":"3.44.0"},"reference-count":31,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T00:00:00Z","timestamp":1753747200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T00:00:00Z","timestamp":1753747200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"abstract":"<jats:title>Abstract<\/jats:title>\n          <jats:p>This study employs Density Functional Theory (DFT) to investigate the inhibition of sulfide adsorption in natural gas through the use of silanized stainless steel. Various adsorption models were developed to explore the interactions between hydrogen sulfide, thionyl carbon, methyl mercaptan, and ethyl mercaptan with silanized stainless steel surfaces. Calculations revealed positive adsorption energies of 1.55\u00a0eV, 1.87\u00a0eV, 1.56\u00a0eV, and 1.60\u00a0eV, respectively, indicating a non-spontaneous adsorption process. Furthermore, the adsorption configurations of these sulfur compounds on the surface closely resembled their free states, indicating weak interactions with the surface. Charge population analysis indicated minimal charge transfer between the sulfides and the silanized stainless steel, suggesting dissociative chemical adsorption is unlikely. Experimental results, corroborated by theoretical predictions, demonstrate that the silanization coating serves as an inert shield for stainless steel, effectively resisting sulfide adsorption. A 60-day adsorption test confirmed stable concentrations of sulfide gases with minor fluctuations, validating the efficacy of silanization treatment in hindering sulfide adsorption.<\/jats:p>","DOI":"10.1038\/s41598-025-04484-5","type":"journal-article","created":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T04:17:41Z","timestamp":1753762661000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Mitigation of sulfide adsorption in natural gas by silanized stainless steel: insights from density functional theory"],"prefix":"10.1038","volume":"15","author":[{"given":"Huadong","family":"Zhu","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Li","family":"Zhou","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pu","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmad","family":"Umar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sotirios","family":"Baskoutas","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wen","family":"Zeng","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2025,7,29]]},"reference":[{"key":"4484_CR1","doi-asserted-by":"publisher","first-page":"160229","DOI":"10.1016\/j.apsusc.2024.160229","volume":"664","author":"E Fatemeh","year":"2024","unstructured":"Fatemeh, E., Jafar, T. & Saeed, S. Capture of carbonyl sulfide trace from natural gas by adsorption on zeolitic nanostructure: Monte Carlo molecular simulation. Appl. Surf. Sci. 664, 160229 (2024).","journal-title":"Appl. Surf. Sci."},{"key":"4484_CR2","doi-asserted-by":"publisher","first-page":"121916","DOI":"10.1016\/j.jhazmat.2019.121916","volume":"386","author":"K Kiragosyan","year":"2020","unstructured":"Kiragosyan, K. et al. Effect of dimethyl disulfide on the sulfur formation and microbial community composition during the biological H2S removal from sour gas streams. J. Hazard. Mater. 386, 121916 (2020).","journal-title":"J. Hazard. Mater."},{"key":"4484_CR3","first-page":"178","volume":"03","author":"M Tang","year":"2003","unstructured":"Tang, M., Li, Z. Y., Fan, H. & Wang, X. Q. Comparative analysis of hydrogen sulfide content in natural gas. J Chem. Eng Oil Gas 03, 178\u2013180 (2003).","journal-title":"J Chem. Eng Oil Gas"},{"key":"4484_CR4","first-page":"112","volume":"01","author":"CJ Chen","year":"2013","unstructured":"Chen, C. J., He, J. L. & Wen, C. R. Current status and research directions of high-sulfur natural gas purification technology. J. Nat. Gas Ind. 01, 112\u2013115 (2013).","journal-title":"J. Nat. Gas Ind."},{"key":"4484_CR5","unstructured":"ISO 13686:2013. Natural gas\u2014Quality designation."},{"key":"4484_CR6","first-page":"97","volume":"37","author":"XH Li","year":"2017","unstructured":"Li, X. H. et al. Standard methods and related technologies for online detection of total sulfur content in natural gas. J. Nat. Gas Ind. 37, 97\u2013101 (2017).","journal-title":"J. Nat. Gas Ind."},{"key":"4484_CR7","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/j.cej.2017.06.025","volume":"46","author":"L Zhou","year":"2017","unstructured":"Zhou, L. et al. International progress on the methods for determining total sulfur content in natural gas. J. Chem. Eng. Oil Gas 46, 91\u201396 (2017).","journal-title":"J. Chem. Eng. Oil Gas"},{"key":"4484_CR8","unstructured":"ISO 10715:2022. Natural gas\u2014Gas sampling."},{"key":"4484_CR9","first-page":"62","volume":"18","author":"M Shi","year":"2011","unstructured":"Shi, M. et al. Research and prospect of silane treatment on metal surface. J. Met. Funct. Mater. 18, 62\u201366 (2011).","journal-title":"J. Met. Funct. Mater."},{"key":"4484_CR10","unstructured":"Petrole, A. & Rivera, J. Method for treating metal surfaces using a silicate solution and a silane solution: US5700523, 1997-12-23."},{"key":"4484_CR11","unstructured":"Van, O. & Sabata, A. Steel sheet with enhanced corrosion resistance having a silane treated silicate coating. EP19910121349, 1992-07\u201301."},{"key":"4484_CR12","unstructured":"Van, O. & Sabata, A. Steel sheet with enhanced corrosion resistance having a silane treated silicate coating. EP19910121349, 1992-07-01."},{"key":"4484_CR13","unstructured":"Van, O. & Sabata, A. Metal pretreated with an aqueous solution containing a dissolved inorganic silicate or aluminate, an organofuctional silane and a non- functional silane for enhanced corrosion resistance. US5433976A,1995-7-18."},{"key":"4484_CR14","doi-asserted-by":"publisher","first-page":"32","DOI":"10.1016\/j.desal.2019.01.018","volume":"456","author":"M Deyab","year":"2019","unstructured":"Deyab, M. Enhancement of corrosion resistance in MSF desalination plants during acid cleaning operation by cationic surfactant. Desalination 456, 32\u201337 (2019).","journal-title":"Desalination"},{"key":"4484_CR15","doi-asserted-by":"publisher","first-page":"111742","DOI":"10.1016\/j.molliq.2019.111742","volume":"296","author":"M Deyab","year":"2019","unstructured":"Deyab, M. Sulfonium-based ionic liquid as an anticorrosive agent for thermal desalination units. J. Mol. Liq. 296, 111742 (2019).","journal-title":"J. Mol. Liq"},{"key":"4484_CR16","doi-asserted-by":"publisher","first-page":"044103","DOI":"10.1063\/1.3466919","volume":".133","author":"D Alf\u00e8","year":"2010","unstructured":"Alf\u00e8, D. & Gillan, M. J. Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects. J. Chem. Phys. .133, 044103 (2010).","journal-title":"J. Chem. Phys."},{"key":"4484_CR17","doi-asserted-by":"publisher","first-page":"4381","DOI":"10.1021\/acs.jpcc.7b12258","volume":"122","author":"PS Schmidt","year":"2018","unstructured":"Schmidt, P. S. & Thygesen, K. S. Benchmark database of transition metal surface and adsorption energies from many-body perturbation theory. J. Phys. Chem. C 122, 4381\u20134390 (2018).","journal-title":"J. Phys. Chem. C"},{"key":"4484_CR18","doi-asserted-by":"publisher","first-page":"317","DOI":"10.1142\/S0218625X95000339","volume":"2","author":"C Stampfl","year":"1995","unstructured":"Stampfl, C. & Scheffler, M. Theory of alkali-metal adsorption on close-packed metal surfaces. Surf. Rev. Lett. 2, 317\u2013343 (1995).","journal-title":"Surf. Rev. Lett."},{"key":"4484_CR19","doi-asserted-by":"publisher","first-page":"116467","DOI":"10.1016\/j.molliq.2021.116467","volume":"337","author":"E Emad","year":"2021","unstructured":"Emad, E., Nessim, M., Deyab, M. & Shalabi, A. Electrochemical, XPS and theoretical examination on the corrosion Inhibition effificacy of stainless steel via novel imidazolium ionic liquids in acidic solution. J. Mol. Liq. 337, 116467 (2021).","journal-title":"J. Mol. Liq"},{"key":"4484_CR20","doi-asserted-by":"publisher","first-page":"114938","DOI":"10.1016\/j.physe.2021.114938","volume":"135","author":"M Hao","year":"2022","unstructured":"Hao, M., Zeng, W. & Li, Y. Adsorption mechanism of H2S and CH3SH on Fe(110) surface: A density functional theory study. Phys. E 135, 114938 (2022).","journal-title":"Phys. E"},{"key":"4484_CR21","doi-asserted-by":"publisher","first-page":"144232","DOI":"10.1016\/j.apsusc.2019.144232","volume":"500","author":"L Ren","year":"2020","unstructured":"Ren, L. et al. DFT studies of adsorption properties and bond strengths of H2S, HCN and NH3 on Fe(1 0 0). Appl. Surf. Sci. 500, 144232 (2020).","journal-title":"Appl. Surf. Sci."},{"key":"4484_CR22","doi-asserted-by":"crossref","unstructured":"Carone Fabiani, F., Fratesi, G. & Brivio, G. P. Adsorption of H2S, HS, S, and H on a stepped Fe(310) surface. Eur. Phys. J. B 78, 455\u2013460 (2010).","DOI":"10.1140\/epjb\/e2010-10616-8"},{"key":"4484_CR23","doi-asserted-by":"publisher","first-page":"156","DOI":"10.1002\/sia.6734","volume":"52","author":"SA Saraireh","year":"2019","unstructured":"Saraireh, S. A., Altarawneh, M. & Tarawneh, M. A. Adsorption and dissociation of the methanethiol (CH3SH) molecule on the Fe(100) surface. Surf. Interface Anal. 52, 156\u2013166 (2019).","journal-title":"Surf. Interface Anal."},{"key":"4484_CR24","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1016\/j.ccr.2015.05.002","volume":"300","author":"C Cazorla","year":"2015","unstructured":"Cazorla, C. The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials. J. Coord. Chem. Rev. 300, 142\u2013163 (2015).","journal-title":"J. Coord. Chem. Rev."},{"key":"4484_CR25","doi-asserted-by":"publisher","first-page":"12455","DOI":"10.1016\/j.micromeso.2021.111263","volume":"324","author":"C Kessler","year":"2021","unstructured":"Kessler, C., Eller, J., Gross, J. & Hansen, N. Adsorption of light gases in covalent organic frameworks: Comparison of classical density functional theory and grand canonical Monte Carlo simulations. J. Microporous Mesoporous Mater. 324, 12455 (2021).","journal-title":"J. Microporous Mesoporous Mater."},{"key":"4484_CR26","doi-asserted-by":"publisher","first-page":"205125","DOI":"10.1103\/PhysRevB.82.205125","volume":"82","author":"R Xiao","year":"2010","unstructured":"Xiao, R. et al. Prediction of huge magnetic anisotropies of transition-metal dimer-benzene complexes from density functional theory calculations. J. Phys. Rev. B 82, 205125 (2010).","journal-title":"J. Phys. Rev. B"},{"key":"4484_CR27","doi-asserted-by":"publisher","first-page":"245429","DOI":"10.1103\/PhysRevB.84.245429","volume":"84","author":"A Larsen","year":"2011","unstructured":"Larsen, A., Kleis, J., Thygesen, K., Norskov, J. & Jacobsen, K. Electronic shell structure and chemisorption on gold nanoparticles. J. Phys. Rev. B 84, 245429 (2011).","journal-title":"J. Phys. Rev. B"},{"key":"4484_CR28","doi-asserted-by":"publisher","first-page":"1105","DOI":"10.1021\/acs.jctc.9b00986","volume":"16","author":"A Chowdhury","year":"2020","unstructured":"Chowdhury, A., Yang, W., Abdelfatah, K., Zare, M. & Terejanu, G. A multiple filter based neural network approach to the extrapolation of adsorption energies on metal surfaces for catalysis applications. J. Chem. Theory Comput. 16, 1105\u20131114 (2020).","journal-title":"J. Chem. Theory Comput."},{"key":"4484_CR29","first-page":"1396","volume":"8","author":"XR Zhang","year":"2002","unstructured":"Zhang, X. R. & Wang, W. C. Density functional study on the adsorption of hydrogen gas in single-walled carbon nanotube bundles. Acta Chim. Sin. 8, 1396\u20131404 (2002).","journal-title":"Acta Chim. Sinica"},{"key":"4484_CR30","doi-asserted-by":"crossref","unstructured":"Zhou, L., Zhu, H. & Zeng, W. Density functional theory study on the adsorption mechanism of sulphide gas molecules on \u03b1-Fe2O3(001) surface. Inorganics 9, 80 (2021).","DOI":"10.3390\/inorganics9110080"},{"key":"4484_CR31","doi-asserted-by":"publisher","first-page":"1271","DOI":"10.1166\/jno.2021.3070","volume":"16","author":"H Zhu","year":"2021","unstructured":"Zhu, H., Zhou, L. & Li, X. Theoretical and experimental research on the adsorption performance of hydrogen sulfide on the surface of stainless steel. J. Nanoelectron. Optoelectron. 16, 1271\u20131278 (2021).","journal-title":"J. Nanoelectron Optoe"}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-04484-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-04484-5","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-04484-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,9,8]],"date-time":"2025-09-08T05:57:22Z","timestamp":1757311042000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-04484-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,29]]},"references-count":31,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["4484"],"URL":"https:\/\/doi.org\/10.1038\/s41598-025-04484-5","relation":{},"ISSN":["2045-2322"],"issn-type":[{"type":"electronic","value":"2045-2322"}],"subject":[],"published":{"date-parts":[[2025,7,29]]},"assertion":[{"value":"1 April 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"27 May 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 July 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"27539"}}