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资源说明：Oil shale is an important potential energy source, consisting of
an inorganic mineral matrix containing organic matter. The
organic matter is generally divided into two fractions: bitumen
and kerogen. Kerogen is insoluble in normal organic solvents
and believed to be the source material for oil and gas that
formed during the oil shale thermal process.1−5 The
composition of kerogen depends upon the organic matter
origin, the conditions of preservation of organic matter during
sedimentation, and the thermal maturation. According to the
van Krevelen diagram, kerogen can be classified into four types
on the basis of their ratios of H/C and O/C. In the past 2
decades, much efforts have been devoted to study kerogen,
focusing on the research of the molecular structure,6−27
kerogen pyrolysis,28−50 and natural oil generation.51−80 The
chemical structure features of kerogen are of great practical
significance to understand the pyrolysis mechanism and guide
the actual industrial processes.
Development of a two-dimensional (2D) model of kerogen
provides a reasonable starting point for understanding the
chemical structure of oil shale.65−72 According to the structural
information obtained from elemental analysis, electron
microscopy, 13C nuclear magnetic resonance (NMR), thermogravimetry, functional analysis, and pyrolysis, Behar and
Vandenbroucke66 proposed the models for kerogens of type
I, type II, and type III at different evolution stages (beginning of
diagenesis, beginning of catagenesis, and end of catagenesis)
with the molecular weight of about 25 000, respectively. Siskin
et al.71 proposed a 2D model of kerogen for the Green River oil
shale with a chemical formula of C645H1017N19O17S4. The data
of the model by Siskin et al. were mainly obtained by NMR and
mass spectroscopy of materials isolated under mild conditions.
13C NMR quantified the specific carbon-containing functional
groups, and mass spectrometry analyzed the gas evolution and
species during kerogen pyrolysis. This model was also
compared to the results of NMR, X-ray photoemission
spectroscopy (XPS), and sulfur X-ray absorption near edge
structure (XANES). Later, Lille et al.11 evaluated the chemical
structure of Estonian kukersite kerogen using a simulation of
13C magic angle spinning (MAS) NMR spectra.
In comparison to the 2D model, a three-dimensional (3D)
structural model not only defines the structural information but
also provides a new way to determine the pyrolysis reaction
mechanism and active sites as well as predict the reaction
trend.73−75 Orendt et al.76 recently developed a 3D structural
model of Green River kerogen based on the 2D structure of
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