{"title":"Thermodynamic and molecular dynamics study of methane dry reforming","authors":"","doi":"10.1016/j.joei.2024.101870","DOIUrl":null,"url":null,"abstract":"<div><div>The carbon neutrality strategy presents both challenges and opportunities for the metallurgical industry. Hydrogen, recognized as a green energy source, demonstrates significant potential for application in metallurgy. The negative impact of carbon deposition on catalysts is a significant challenge in the large-scale industrial application of methane dry reforming to produce hydrogen-rich reducing gases for ironmaking. This paper investigates the reaction mechanism through thermodynamic calculations and molecular dynamics simulations, systematically examining the effects of temperature, pressure, and feed ratio on the composition of gas products and the amount of carbon precipitation during the preparation process of hydrogen-rich reduction gas. The optimal conditions to produce high-quality reducing gas are identified to be a CO₂/CH₄ ratio of 0.8 at 1100K and 1 atm. At elevated temperatures, increasing the amount of carbon dioxide can reduce the amount of precipitated carbon, while the opposite is true at lower temperatures. The carbon absorbed by the nickel-based catalyst primarily originates from methane, while hydrogen ions activate carbon dioxide to produce carbon monoxide or carboxyl groups. By elucidating the reaction mechanism and quantifying the carbon precipitation, we provide theoretical guidance for industrial application.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":null,"pages":null},"PeriodicalIF":5.6000,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of The Energy Institute","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1743967124003489","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
引用次数: 0
Abstract
The carbon neutrality strategy presents both challenges and opportunities for the metallurgical industry. Hydrogen, recognized as a green energy source, demonstrates significant potential for application in metallurgy. The negative impact of carbon deposition on catalysts is a significant challenge in the large-scale industrial application of methane dry reforming to produce hydrogen-rich reducing gases for ironmaking. This paper investigates the reaction mechanism through thermodynamic calculations and molecular dynamics simulations, systematically examining the effects of temperature, pressure, and feed ratio on the composition of gas products and the amount of carbon precipitation during the preparation process of hydrogen-rich reduction gas. The optimal conditions to produce high-quality reducing gas are identified to be a CO₂/CH₄ ratio of 0.8 at 1100K and 1 atm. At elevated temperatures, increasing the amount of carbon dioxide can reduce the amount of precipitated carbon, while the opposite is true at lower temperatures. The carbon absorbed by the nickel-based catalyst primarily originates from methane, while hydrogen ions activate carbon dioxide to produce carbon monoxide or carboxyl groups. By elucidating the reaction mechanism and quantifying the carbon precipitation, we provide theoretical guidance for industrial application.
期刊介绍:
The Journal of the Energy Institute provides peer reviewed coverage of original high quality research on energy, engineering and technology.The coverage is broad and the main areas of interest include:
Combustion engineering and associated technologies; process heating; power generation; engines and propulsion; emissions and environmental pollution control; clean coal technologies; carbon abatement technologies
Emissions and environmental pollution control; safety and hazards;
Clean coal technologies; carbon abatement technologies, including carbon capture and storage, CCS;
Petroleum engineering and fuel quality, including storage and transport
Alternative energy sources; biomass utilisation and biomass conversion technologies; energy from waste, incineration and recycling
Energy conversion, energy recovery and energy efficiency; space heating, fuel cells, heat pumps and cooling systems
Energy storage
The journal''s coverage reflects changes in energy technology that result from the transition to more efficient energy production and end use together with reduced carbon emission.