Accelerating active catalyst discovery: a probabilistic prediction-based screening methodology with applications in dry reforming of methane

文献情報

出版日 2023-12-14

DOI 10.1039/D3TA05472A

インパクトファクター 12.732

著者

Hyungtae Cho, Insoo Ro, Junghwan Kim

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要旨

Dry reforming of methane (DRM) is a promising technology for syngas production from CH4 and CO2. However, discovering feasible and efficient catalysts remains challenging despite recent advancements in machine learning. Herein, we present a novel probabilistic prediction-based, high-throughput screening methodology that demonstrates outstanding performance, with a coefficient of determination (R2) of 0.936 and root-mean-square error (RMSE) of 6.66. Additionally, experimental validation was performed using 20 distinct catalysts to ensure the accurate verification of the model, 17 of which were previously unreported combinations. Our model accurately predicts CH4 conversion rates and probability values by considering catalyst design, pretreatment, and operating variables, providing reliable insights into catalyst performance. The proposed probabilistic prediction-based screening methodology, which we introduce for the first time in the field of catalysis, holds significant potential for accelerating the discovery of catalysts for DRM reactions and expanding their application scope in other crucial industrial processes. Thus, the methodology effectively addresses a key challenge in the development of active catalysts for energy and environmental research.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

Accelerating active catalyst discovery: a probabilistic prediction-based screening methodology with applications in dry reforming of methane

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Journal of Materials Chemistry A

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