摘要：Different oxygen species exhibit distinct reactivities and properties in fossil fuels such as petroleum and coal liquid products. Elucidating the structural characteristics of these oxygen-containing compounds is essential for effective process design and optimal feedstock selection. The presented study introduces a method combining hydrogen/deuterium exchange (HDX) with high-resolution mass spectrometry to analyze the molecular composition and functional group types of oxygen-containing compounds. Utilizing perdeuterated methanol and toluene as the solvent, we achieved an average HDX depths exceeding 95% across model compounds. The high degree of HDX allows for the inference of oxygen functional groups based on the number of incorporated deuterium atoms. Application to representative fossil fuels (coal tar, coal liquefaction oil, and crude oil) revealed substantial differences oxygen speciation both between different oils and within individual oils. The HDX provided enhanced structural insights into oxygen-containing compounds in coal-derived liquids. Specifically, phenols in coal tar were found to predominantly contain 1-4 hydroxyl groups, with higher-order hydroxylation being negligible. Oxygenated derivatives with dibenzo-alpha-pyrone core structures were detected as characteristic components in coal-derived products. In contrast, the predominant dioxygenated species in crude oil were carboxylic acids. Furthermore, HDX analysis elucidated the removal selectivity of oxygen functional groups during hydrotreating of coal liquefaction oil.

关键字：Hydrogen/Deuterium Exchange; High-Resolution Mass Spectrometry; Oxygen-containing Compounds

ISSN号：0016-2361

卷、期、页：卷392

发表日期：2025-07-15

影响因子：0.000000

期刊分区（SCI为中科院分区）：二区

收录情况：SCI（科学引文索引印刷版）,EI（工程索引）,SCIE（科学引文索引网络版）

发表期刊名称：FUEL

通讯作者：孔繁格,张莹,刘艺霖

第一作者：张亚和,史权,张霖宙

论文类型：期刊论文

论文概要：孔繁格,张莹,刘艺霖,张亚和,史权,张霖宙，Structural speciation of Oxygen-Containing compounds in fossil fuels using Hydrogen/Deuterium exchange ESI High-Resolution mass spectrometry，FUEL，2025，卷392

论文题目：Structural speciation of Oxygen-Containing compounds in fossil fuels using Hydrogen/Deuterium exchange ESI High-Resolution mass spectrometry