| Cite this article as: Fan Mao-Jia,Chen Ke-Xin,Hu Le-Fan,Zhao Wei-Ran,Zeng Yu-Jie,Zhang Yu-Xuan,Shi Hao-Chen,Wang Kang,Chen Bin,Fu Tian. Investigating the catalytic effect of electric fields on the pyrolysis of kerogen in oil shale [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 051002 (in Chinese) |
| Investigating the catalytic effect of electric fields on the pyrolysis of kerogen in oil shale |
| Hits 290 Download times 3 Received:February 28, 2025 Revised:April 29, 2025 |
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| DOI
10.19855/j.1000-0364.2026.051002 |
| Key Words
Kerogen Electric field Pyrolysis Quantum chemistry Density functional theory |
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| Abstract
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| The development of more efficient methods for pyrolyzing kerogen in oil shale can help alleviate energy shortages. However, due to limitations in experimental methods and instruments, there remains a research gap in understanding the catalytic mechanism of external electric fields on kerogen molecules. To address this, this study employs density functional theory (DFT) to investigate the catalytic mechanism of electric fields on oil shale pyrolysis from three perspectives: molecular structure, frontier molecular orbitals, and excited-state energy. This is achieved by calculating the effects of electric fields with specific orientations and varying intensities on the structure and properties of typical aromatic compounds in kerogen. The results indicate that high-intensity electric fields in specific orientations exhibit a certain catalytic effect on kerogen molecules. However, the theoretically predicted impact of electric fields achievable in practical industrial production on kerogen pyrolysis is relatively minor. This study fills the research gap regarding the catalytic mechanism of electric fields on aromatic compounds in kerogen, providing a theoretical complement to previous experimental findings and offering theoretical support for the application of electric fields in kerogen pyrolysis. |
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