Machine learning–assisted CO2 utilization in the catalytic dry reforming of hydrocarbons: Reaction pathways and multicriteria optimization analyses
MetadataShow full item record
This is the peer reviewed version of the following article: Lim, JY, Loy, ACM, Alhazmi, H, et al. Machine learning–assisted CO2 utilization in the catalytic dry reforming of hydrocarbons: Reaction pathways and multicriteria optimization analyses. Int J Energy Res. 2021; 1- 15, which has been published in final form at 10.1002/er.7565. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
The catalytic dry reforming (DR) process is a clean approach to transform CO2 into H2 and CO-rich synthetic gas that can be used for various energy applications such as Fischer–Tropsch fuels production. A novel framework is proposed to determine the optimum reaction configurations and reaction pathways for DR of C1-C4 hydrocarbons via a reaction mechanism generator (RMG). With the aid of machine learning, the variation of thermodynamic and microkinetic parameters based on different reaction temperatures, pressures, CH4/CO2 ratios and catalytic surface, Pt(111), and Ni(111), were successfully elucidated. As a result, a promising multicriteria decision-making process, TOPSIS, was employed to identify the optimum reaction configuration with the trade-off between H2 yield and CO2 reduction. Notably, the optimum conditions for the DR of C1 and C2 hydrocarbons were 800°C at 3 atm on Pt(111); whereas C3 and C4 hydrocarbons found favor at 800°C and 2 atm on Ni(111) to attain the highest H2 yield and CO2 conversion. Based on the RMG-Cat (first-principle microkinetic database), the energy profile of the most selective reaction pathway network for the DR of CH4 on Pt(111) at 3 atm and 800°C was deducted. The activation energy (Ea) for CH bond dissociation via dehydrogenation on the Pt(111) was found to be 0.60 eV, lower than that reported previously for Ni(111), Cu(111), and Co(111) surfaces. The most endothermic reaction of the CH4 reforming process was found to be C3H3* + H2O* ↔ OH* + C3H4 (218.74 kJ/mol).
Showing items related by title, author, creator and subject.
The separate production of H <inf>2</inf>S from the thermal reaction of hydrocarbons with magnesium sulfate and sulfur: Implications for thermal sulfate reductionLu, H.; Greenwood, Paul; Chen, T.; Liu, J.; Peng, P. (2012)The yields and stable C and H isotopic composition of gaseous products from the reactions of pure n-C 24 with (1) MgSO 4; and (2) elemental S in sealed Au-tubes at a series of temperatures over the range 220-600°C were ...
Syed Hassan, Syed Shatir Asghrar (2010)The conversion of light hydrocarbons with solid catalysts is an important class of reactions in the chemical and energy industries. Our knowledge on the exceedingly complex reaction kinetics of these catalytic reactions, ...
Single carbon surface reactions of 1-octadecene and 2,3,6-trimethylphenol on activated carbon: Implications for methane formation in sedimentsAlexander, Robert; Berwick, Lyndon; Pierce, Kieran (2011)The reactions of a terminal alkene (1-octadecene) and a polymethyl phenol (2,3,6-trimethylphenol) on activated carbon have been investigated in closed system pyrolysis experiments in the temperature range 170-340 C. The ...