{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T14:03:15Z","timestamp":1791468195259,"version":"4.3.4"},"reference-count":67,"publisher":"American Chemical Society (ACS)","issue":"40","license":[{"start":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T00:00:00Z","timestamp":1790294400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T00:00:00Z","timestamp":1790294400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T00:00:00Z","timestamp":1790294400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100005637","name":"Tekniikan Edist?miss??ti?","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005637","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100019241","name":"CSC ? IT Center for Science","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100019241","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100004371","name":"Exxon Mobil Corporation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004371","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020950","name":"National Science and Technology Council","doi-asserted-by":"publisher","award":["113-2628-E-002-017-MY3"],"award-info":[{"award-number":["113-2628-E-002-017-MY3"]}],"id":[{"id":"10.13039\/501100020950","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020950","name":"National Science and Technology Council","doi-asserted-by":"publisher","award":["114-2917-I-002-025"],"award-info":[{"award-number":["114-2917-I-002-025"]}],"id":[{"id":"10.13039\/501100020950","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Ammonia (NH3) is a promising carbon-free fuel, but because it is difficult to combust, blending ammonia with co-fuels such as H2 and CH4 is one approach to improve combustibility. However, the underlying chemical interactions, particularly coupled carbon\u2013nitrogen (C\u2013N) pathways, become increasingly complex as fuel composition expands. Existing kinetic mechanisms are typically constructed by manually merging NH3 and hydrocarbon submechanisms, often with limited systematic treatment of C\u2013N cross chemistry and frequently involving empirical tuning of kinetic parameters. In this work, a comprehensive kinetic mechanism for NH3\/H2\/CH4 combustion is developed using the Reaction Mechanism Generator without any empirical parameter tuning. The mechanism builds upon a previously validated NH3\/H2 model and a recent, high-quality hydrocarbon mechanism. C\u2013N chemistry is obtained from the literature when available and automatically constructed with Reaction Mechanism Generator when not. For select important reactions, we calculated kinetic parameters in this work. The developed mechanism is validated against laminar burning velocities, ignition delay times, and flow reactor and jet-stirred reactor measurements, showing good agreement over a wide range of conditions. Using the validated model, pollutant formation and consumption pathways for NOx, N2O, HCN, and CO are systematically investigated across the ternary composition space.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04337","type":"journal-article","created":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T12:02:34Z","timestamp":1790337754000},"page":"8011-8026","source":"Crossref","is-referenced-by-count":0,"title":["Kinetic Mechanism\nDevelopment and Pollutant Chemistry\nin NH3\/H2\/CH4 Combustion"],"prefix":"10.1021","volume":"130","author":[{"given":"Sunkyu","family":"Shin","sequence":"first","affiliation":[{"name":"Massachusetts Institute of Technology , , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-5745-9134","authenticated-orcid":true,"given":"Yu-Chi","family":"Kao","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , , ,","place":["Cambridge, Massachusetts, United States, 02139"]},{"name":"National Taiwan University , , ,","place":["Taipei, Taiwan, 10617"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Timo T.","family":"Pekkanen","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yujie","family":"Qian","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1314-3276","authenticated-orcid":true,"given":"Yi-Pei","family":"Li","sequence":"additional","affiliation":[{"name":"National Taiwan University , , ,","place":["Taipei, Taiwan, 10617"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2603-9694","authenticated-orcid":true,"given":"William H.","family":"Green","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,25]]},"reference":[{"key":"2026100809071039100_cit1","doi-asserted-by":"publisher","first-page":"8858","DOI":"10.1021\/acs.jpca.5c03777","article-title":"The Reaction Rates\nof Amidogen and Ammonia with Nitrous Oxide: Implications for Combustion\nMechanisms","volume":"129","author":"Marshall","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026100809071039100_cit2","doi-asserted-by":"publisher","first-page":"19253","DOI":"10.1021\/acs.energyfuels.4c03381","article-title":"Perspectives on NOX Emissions and Impacts from Ammonia Combustion Processes","volume":"38","author":"Mashruk","year":"2024","journal-title":"Energy Fuels"},{"key":"2026100809071039100_cit3","doi-asserted-by":"publisher","first-page":"6964","DOI":"10.1021\/acs.energyfuels.0c03685","article-title":"Review on Ammonia as\na Potential Fuel: From Synthesis to Economics","volume":"35","author":"Valera-Medina","year":"2021","journal-title":"Energy Fuels"},{"key":"2026100809071039100_cit4","doi-asserted-by":"publisher","first-page":"114699","DOI":"10.1016\/j.rser.2024.114699","article-title":"Systematic review on ammonia as a sustainable fuel\nfor combustion","volume":"202","author":"Kumar","year":"2024","journal-title":"Renewable Sustainable Energy\nRev."},{"key":"2026100809071039100_cit5","doi-asserted-by":"publisher","first-page":"101857","DOI":"10.1016\/j.joei.2024.101857","article-title":"Numerical investigation of NOx emission\ncharacteristics in air-staged combustion system fueled by premixed\nammonia\/methane","volume":"117","author":"Pan","year":"2024","journal-title":"J. Energy Inst."},{"key":"2026100809071039100_cit6","doi-asserted-by":"publisher","first-page":"113257","DOI":"10.1016\/j.combustflame.2023.113257","article-title":"Investigating auto-ignition\ncharacteristics and kinetic modeling of NH3\/CH4 mixtures using an\nRCM","volume":"260","author":"Liao","year":"2024","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit7","doi-asserted-by":"publisher","first-page":"8653","DOI":"10.1021\/acs.jpca.5c03451","article-title":"Mechanistic\nand Kinetic Insights into Nitrogen Chemistry: NH2 -Mediated\nH-Abstraction and HCN Addition Pathways in NH3 \/Ethanol\nCombustion","volume":"129","author":"Yan","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026100809071039100_cit8","doi-asserted-by":"publisher","first-page":"3737","DOI":"10.1021\/acs.jpca.3c02016","article-title":"Combustion\nin a Sustainable World:\nFrom Molecules to Processes","volume":"127","author":"Klippenstein","year":"2023","journal-title":"J. Phys. Chem.\nA"},{"key":"2026100809071039100_cit9","doi-asserted-by":"publisher","first-page":"127330","DOI":"10.1016\/j.applthermaleng.2025.127330","article-title":"Numerical Investigation of NOx emissions in a gas turbine\nburner using hydrogen-ammonia and partially cracked ammonia fuel blends:\nA combined LES and CRN approach","volume":"278","author":"Mazzotta","year":"2025","journal-title":"Appl. Therm.\nEng."},{"key":"2026100809071039100_cit10","doi-asserted-by":"publisher","first-page":"1413","DOI":"10.1016\/j.combustflame.2009.03.005","article-title":"An experimental and\nkinetic modeling study of premixed NH3\/CH4\/O2\/Ar flames at low pressure","volume":"156","author":"Tian","year":"2009","journal-title":"Combust. Flame."},{"key":"2026100809071039100_cit11","doi-asserted-by":"publisher","first-page":"185","DOI":"10.1016\/j.combustflame.2017.09.002","article-title":"Experimental\nand numerical study\nof the laminar burning velocity of CH4\u2013NH3\u2013air premixed\nflames","volume":"187","author":"Okafor","year":"2018","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit12","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/j.pecs.2018.01.002","article-title":"Modeling\nnitrogen chemistry in combustion","volume":"67","author":"Glarborg","year":"2018","journal-title":"Prog. Energy\nCombust. Sci."},{"key":"2026100809071039100_cit13","doi-asserted-by":"publisher","first-page":"1627","DOI":"10.1080\/00102202.2019.1606804","article-title":"Kinetic Modeling of\nNO x Formation and Consumption during Methanol and Ethanol\nOxidation","volume":"191","author":"Shrestha","year":"2019","journal-title":"Combust. Sci. Technol."},{"key":"2026100809071039100_cit14","doi-asserted-by":"publisher","first-page":"116059","DOI":"10.1016\/j.fuel.2019.116059","article-title":"Chemical mechanism\ndevelopment and reduction for combustion of NH3\/H2\/CH4 mixtures","volume":"257","author":"Li","year":"2019","journal-title":"Fuel"},{"key":"2026100809071039100_cit15","doi-asserted-by":"publisher","first-page":"127676","DOI":"10.1016\/j.fuel.2023.127676","article-title":"Combustion chemistry of ammonia\/C1\nfuels: A comprehensive kinetic modeling study","volume":"341","author":"Zhang","year":"2023","journal-title":"Fuel"},{"key":"2026100809071039100_cit16","doi-asserted-by":"publisher","first-page":"101653","DOI":"10.1016\/j.joei.2024.101653","article-title":"Improvement in modeling NH3\/CH4 combustion\nbased on the effects of the H-abstraction reactions and disproportionation\nreactions","volume":"114","author":"Liu","year":"2024","journal-title":"J. Energy Inst."},{"key":"2026100809071039100_cit17","doi-asserted-by":"publisher","first-page":"345","DOI":"10.1016\/j.proci.2020.07.061","article-title":"Ammonia\u2013methane interaction\nin jet-stirred and\nflow reactors: An experimental and kinetic modeling study","volume":"38","author":"Arunthanayothin","year":"2021","journal-title":"Proc. Combust. Inst."},{"key":"2026100809071039100_cit18","doi-asserted-by":"publisher","first-page":"1923","DOI":"10.1021\/acs.jpca.2c07547","article-title":"Exploring\nthe Effect of Different Reactivity Promoters on the Oxidation of Ammonia\nin a Jet-Stirred Reactor","volume":"127","author":"He","year":"2023","journal-title":"J. Phys. Chem. 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Flame"},{"key":"2026100809071039100_cit21","doi-asserted-by":"publisher","first-page":"33921","DOI":"10.1021\/acsomega.5c04941","article-title":"Kinetic Study on the Reactions of NH3 Oxidation\nand NO Formation in NH3 \/CH4 Combustion","volume":"10","author":"Wang","year":"2025","journal-title":"ACS Omega"},{"key":"2026100809071039100_cit22","doi-asserted-by":"publisher","first-page":"893","DOI":"10.1002\/kin.21408","article-title":"Oxidation\nof methylamine","volume":"52","author":"Glarborg","year":"2020","journal-title":"Int. J. Chem. Kinet."},{"key":"2026100809071039100_cit23","doi-asserted-by":"publisher","first-page":"115007","DOI":"10.1016\/j.combustflame.2026.115007","article-title":"Corrigendum\nto \u201cA theoretical\nkinetic study of CH3 + NH2: From electronic structure to NH3\/CH4 combustion\nmodelling implications\u201d [Combust. Flame 277 (2025) 14232]","volume":"289","author":"Zhu","year":"2026","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit24","doi-asserted-by":"publisher","first-page":"323","DOI":"10.1002\/(SICI)1097-4601(1999)31:5&lt;323::AID-KIN1&gt;3.0.CO;2-X","article-title":"Shock tube study\nof monomethylamine thermal decomposition and NH2 high temperature\nabsorption coefficient","volume":"31","author":"Votsmeier","year":"1999","journal-title":"Int. J. Chem. Kinet."},{"key":"2026100809071039100_cit25","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1007\/978-1-4612-1310-9_2","volume-title":"Gas-Phase\nCombustion\nChemistry","author":"Dean","year":"2000"},{"key":"2026100809071039100_cit26","doi-asserted-by":"publisher","first-page":"133046","DOI":"10.1016\/j.fuel.2024.133046","article-title":"Kinetic\nanalysis on the hydrogen cyanide formation in the premixed methane\/ammonia\nflame","volume":"380","author":"Wang","year":"2025","journal-title":"Fuel"},{"key":"2026100809071039100_cit27","doi-asserted-by":"publisher","first-page":"114232","DOI":"10.1016\/j.combustflame.2025.114232","article-title":"A theoretical\nkinetic\nstudy of CH3 + NH2: From electronic structure to NH3\/CH4 combustion\nmodelling implications","volume":"277","author":"Zhu","year":"2025","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit28","doi-asserted-by":"publisher","first-page":"4399","DOI":"10.1016\/j.proci.2022.07.265","article-title":"Experimental\nand modeling study on the ignition delay\ntimes of ammonia\/methane mixtures at high dilution and high temperatures","volume":"39","author":"Liu","year":"2023","journal-title":"Proc. Combust. Inst."},{"key":"2026100809071039100_cit29","doi-asserted-by":"publisher","first-page":"105779","DOI":"10.1016\/j.proci.2024.105779","article-title":"Implementation of\nnew mixture rules has a substantial impact on combustion predictions\nfor H 2 and NH 3","volume":"40","author":"Singal","year":"2024","journal-title":"Proc. Combust. Inst."},{"key":"2026100809071039100_cit30","doi-asserted-by":"publisher","first-page":"112710","DOI":"10.1016\/j.combustflame.2023.112710","article-title":"Development of comprehensive kinetic\nmodels of ammonia\/methanol ignition using Reaction Mechanism Generator\n(RMG)","volume":"251","author":"Nadiri","year":"2023","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit31","doi-asserted-by":"publisher","first-page":"2686","DOI":"10.1021\/acs.jcim.0c01480","article-title":"Reaction Mechanism Generator v3.0: Advances in Automatic\nMechanism Generation","volume":"61","author":"Liu","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"2026100809071039100_cit32","doi-asserted-by":"publisher","first-page":"813","DOI":"10.1039\/C8CP06097E","article-title":"Modeling of aromatics formation in\nfuel-rich methane\noxy-combustion with an automatically generated pressure-dependent\nmechanism","volume":"21","author":"Chu","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026100809071039100_cit33","doi-asserted-by":"publisher","first-page":"223","DOI":"10.1016\/j.proci.2022.07.204","article-title":"Automating the generation of detailed\nkinetic models for halocarbon combustion with the Reaction Mechanism\nGenerator","volume":"39","author":"Farina","year":"2023","journal-title":"Proc. Combust. Inst."},{"key":"2026100809071039100_cit34","doi-asserted-by":"publisher","first-page":"1304","DOI":"10.1021\/acs.energyfuels.1c03315","article-title":"Detailed\nKinetic Modeling for the\nPyrolysis of a Jet A Surrogate","volume":"36","author":"Vermeire","year":"2022","journal-title":"Energy Fuels"},{"key":"2026100809071039100_cit35","doi-asserted-by":"publisher","first-page":"6411","DOI":"10.1039\/D5CP04149J","article-title":"Detailed\nkinetic\nmodel for combustion of NH3 \/H2 blends","volume":"28","author":"Kao","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026100809071039100_cit36","doi-asserted-by":"publisher","first-page":"114501","DOI":"10.1016\/j.combustflame.2025.114501","article-title":"Theoretically Informed\nKinetics (ThInK): Establishing a modern C0-C3 mechanism for combustion\nmodeling","volume":"282","author":"Klippenstein","year":"2025","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit37","doi-asserted-by":"publisher","first-page":"212","DOI":"10.1016\/j.cpc.2016.02.013","article-title":"Reaction Mechanism\nGenerator: Automatic construction of chemical kinetic mechanisms","volume":"203","author":"Gao","year":"2016","journal-title":"Comput. Phys. Commun."},{"key":"2026100809071039100_cit38","doi-asserted-by":"publisher","first-page":"266","DOI":"10.1002\/kin.21348","article-title":"Uncertainty Analysis\nof Correlated Parameters in Automated\nReaction Mechanism Generation","volume":"52","author":"Gao","year":"2020","journal-title":"Int. J. Chem.\nKinet."},{"key":"2026100809071039100_cit39","doi-asserted-by":"publisher","first-page":"2156","DOI":"10.1021\/acs.energyfuels.6b02085","article-title":"Importance of the Hydrogen\nIsocyanide Isomer in Modeling\nHydrogen Cyanide Oxidation in Combustion","volume":"31","author":"Glarborg","year":"2017","journal-title":"Energy\nFuels"},{"key":"2026100809071039100_cit40","doi-asserted-by":"publisher","first-page":"349","DOI":"10.1016\/j.combustflame.2020.10.010","article-title":"Experimental and kinetic modeling study of NO formation\nin premixed CH4+O2+N2 flames","volume":"223","author":"Han","year":"2021","journal-title":"Combust. 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Flame"},{"key":"2026100809071039100_cit42","doi-asserted-by":"publisher","first-page":"68","DOI":"10.1039\/D2FD00038E","article-title":"Predicting\nthird-body collision efficiencies for water and other polyatomic baths","volume":"238","author":"Jasper","year":"2022","journal-title":"Faraday Discuss"},{"key":"2026100809071039100_cit43","doi-asserted-by":"publisher","first-page":"170737","DOI":"10.1016\/j.cej.2025.170737","article-title":"Impact of third-body colliders on ammonia pyrolysis\nand oxidation: Detailed kinetic modeling and mechanistic insights","volume":"526","author":"Stagni","year":"2025","journal-title":"Chem. Eng. J."},{"key":"2026100809071039100_cit44","doi-asserted-by":"publisher","first-page":"1505","DOI":"10.1021\/acs.jpca.0c11011","article-title":"On the Rate Constant\nfor NH2 + HO2 and Third-Body Collision Efficiencies\nfor NH2 + H(+M) and NH2 + NH2 (+M)","volume":"125","author":"Glarborg","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"2026100809071039100_cit45","doi-asserted-by":"publisher","first-page":"105809","DOI":"10.1016\/j.proci.2025.105809","article-title":"Exploring discrepancies\namong theoretical and experimental data for NH2 + CH4 \u2194 NH3 + CH3","volume":"41","author":"Kane","year":"2025","journal-title":"Proc. Combust. Inst."},{"key":"2026100809071039100_cit46","doi-asserted-by":"publisher","first-page":"214","DOI":"10.1016\/j.combustflame.2019.05.003","article-title":"Experimental\nand kinetic modeling study of laminar burning velocities\nof NH3\/air, NH3\/H2\/air, NH3\/CO\/air and NH3\/CH4\/air premixed flames","volume":"206","author":"Han","year":"2019","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit47","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1080\/00102208808947092","article-title":"Effect\nof Chemistry and Transport Properties on Near-Limit Flames at Microgravity","volume":"59","author":"Ronney","year":"1988","journal-title":"Combust. Sci. Technol."},{"key":"2026100809071039100_cit48","doi-asserted-by":"publisher","first-page":"98","DOI":"10.1016\/j.fuel.2015.06.070","article-title":"Laminar burning velocity and Markstein\nlength of ammonia\/air\npremixed flames at various pressures","volume":"159","author":"Hayakawa","year":"2015","journal-title":"Fuel"},{"key":"2026100809071039100_cit49","doi-asserted-by":"publisher","first-page":"236","DOI":"10.1016\/j.combustflame.2019.08.033","article-title":"Experimental and kinetic\nmodeling investigation on\nthe laminar flame propagation of ammonia under oxygen enrichment and\nelevated pressure conditions","volume":"210","author":"Mei","year":"2019","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit50","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1016\/S0010-2180(00)00152-8","article-title":"Flammability limits, ignition energy,\nand flame speeds in H2\u2013CH4\u2013NH3\u2013N2O\u2013O2\u2013N2\nmixtures","volume":"123","author":"Pfahl","year":"2000","journal-title":"Combust. Flame"},{"key":"2026100809071039100_cit51","doi-asserted-by":"publisher","first-page":"9570","DOI":"10.1016\/j.ijhydene.2015.04.024","article-title":"Laminar burning\nvelocity and Markstein\nlength of ammonia\/hydrogen\/air premixed flames at elevated pressures","volume":"40","author":"Ichikawa","year":"2015","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026100809071039100_cit52","first-page":"522","article-title":"Burning Velocity\nand Refrigerant Flammability Classification:\nDiscussion","volume":"110","author":"Jabbour","year":"2004","journal-title":"ASHRAE Trans."},{"key":"2026100809071039100_cit53","doi-asserted-by":"publisher","first-page":"1804","DOI":"10.1080\/00102202.2018.1473859","article-title":"Explosion behaviors\nof ammonia\u2013air\nmixtures","volume":"190","author":"Li","year":"2018","journal-title":"Combust. Sci. Technol."},{"key":"2026100809071039100_cit54","doi-asserted-by":"publisher","first-page":"2163","DOI":"10.1016\/j.proci.2020.06.197","article-title":"An experimental and modeling study\nof ammonia with enriched oxygen\ncontent and ammonia\/hydrogen laminar flame speed at elevated pressure\nand temperature","volume":"38","author":"Shrestha","year":"2021","journal-title":"Proc. Combust. 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