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journal article·2025-12Open access

Knowledge Graph for Methane Selective Conversion: Revisiting and Predicting Product Selectivity and Methane Conversion

Boyu Xu, Gaoyang Li, Bohan Wang, Jiawei Bian, Hui Pan, Yulin Min, Guodong Qi, Jun Xu, Feng Deng, Feng Ju, Hao Ling, Zhendong Wang

Advanced Science· Volume 12· Issue 48
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Source abstract

Abstract

Abstract Selective conversion of methane to carbon‐based compounds is promising but currently limited by issues related to scale. Unraveling the interconnected relationships between products selectivity and methane conversion plays a pivotal role in understanding of this complex process. In this work, a knowledge graph (KG) is constructed for methane conversion with the help of a robust large language model basing on the literature reported methane conversion over different catalysts under various conditions. This KG, structured around 11 entity types and 32 relationship types, allows to effectively analyze advancements in methane conversion – including identifying optimal catalytic processes, evaluating reaction conditions, and tracking development trends. A deep neural network analysis of the KG highlighted catalysts with metal active sites and multifunctional supports as particularly effective for methanol production under conditions suitable for industrial‐scale applications. These findings provide valuable insights for targeted catalyst development and industrial applications.
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Research context

Catalysis & surfaces

OpenAlex topics: Machine Learning in Materials Science · CO2 Reduction Techniques and Catalysts · Catalysis and Oxidation Reactions

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Information and Computing Sciences Utrecht University Princetonplein 5 Utrecht 3584 CC The Netherlands

Shanghai Key Laboratory of Materials Protection and Advanced Materials in Electric Power Shanghai University of Electric Power Shanghai 200090 China

School of Materials Science and Engineering and East China University of Science and Technology – Utrecht University Joint Research Center for Sustainable and Circular Chemistry and Chemical Engineering East China University of Science and Technology Shanghai 200237 China

School of Chemical Engineering and East China University of Science and Technology – Utrecht University Joint Research Center for Sustainable and Circular Chemistry and Chemical Engineering East China University of Science and Technology Shanghai 200237 China

National Center for Magnetic Resonance in Wuhan State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging Innovation Academy for Precision Measurement Science and Technology Chinese Academy of Sciences Wuhan 430071 China

State Key Laboratory of Green Chemical Engineering and Industrial Catalysis Sinopec Shanghai Research Institute of Petrochemical Technology Co., Ltd. Shanghai 201208 China

Funding

National Key Research and Development Program of China · National Natural Science Foundation of China · Science and Technology Commission of Shanghai Municipality

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