Reaction network database for fast pyrolysis of vanillyl alcohol based on molecular wavefunction descriptors

Q3 Energy

燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI:10.1016/S1872-5813(26)60710-4

Jingyuan SHI, Chenchen LI, Xiaoxue CHENG, Qifan LING, Mao MU, Shuang WANG, Ding JIANG

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引用次数: 0

Abstract

Lignin pyrolysis is a promising avenue for the sustainable production of high-value phenolic chemicals. Nevertheless, unraveling the intricate radical reaction network remains a major bottleneck to optimizing product selectivity. This work constructs a standardized DFT computational database, which systematically describes the fast pyrolysis of vanillyl alcohol at 823.15 K. The database features out three key components, including primary reaction pathways, thermodynamic energy barriers, and atomic-level electronic fingerprints. Ultimately, the construction of this database not only provides an important reference for data-driven catalyst development, but also lays a theoretical foundation for the precise regulation of lignin depolymerization.

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基于分子波函数描述符的香草醇快速热解反应网络数据库

木质素热解是可持续生产高价值酚类化学品的一条很有前途的途径。然而，解开复杂的自由基反应网络仍然是优化产物选择性的主要瓶颈。本文构建了标准化的DFT计算数据库，系统地描述了823.15 K下香草醇的快速热解过程。该数据库以三个关键组成部分为特色，包括主要反应途径、热力学能垒和原子级电子指纹。最终，该数据库的构建不仅为数据驱动型催化剂的开发提供了重要参考，也为木质素解聚的精确调控奠定了理论基础。下载：下载高分辨率图片（213KB）下载：下载全尺寸图片

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来源期刊

燃料化学学报 Chemical Engineering-Chemical Engineering (all)

CiteScore

2.80

自引率

0.00%

发文量

5825

期刊介绍： Journal of Fuel Chemistry and Technology (Ranliao Huaxue Xuebao) is a Chinese Academy of Sciences(CAS) journal started in 1956, sponsored by the Chinese Chemical Society and the Institute of Coal Chemistry, Chinese Academy of Sciences(CAS). The journal is published bimonthly by Science Press in China and widely distributed in about 20 countries. Journal of Fuel Chemistry and Technology publishes reports of both basic and applied research in the chemistry and chemical engineering of many energy sources, including that involved in the nature, processing and utilization of coal, petroleum, oil shale, natural gas, biomass and synfuels, as well as related subjects of increasing interest such as C1 chemistry, pollutions control and new catalytic materials. Types of publications include original research articles, short communications, research notes and reviews. Both domestic and international contributors are welcome. Manuscripts written in Chinese or English will be accepted. Additional English titles, abstracts and key words should be included in Chinese manuscripts. All manuscripts are subject to critical review by the editorial committee, which is composed of about 10 foreign and 50 Chinese experts in fuel science. Journal of Fuel Chemistry and Technology has been a source of primary research work in fuel chemistry as a Chinese core scientific periodical.