Characterization of organic nitrogen and sulfur in the oil shale kerogens

Wang, Qing; Liu, Qi; Wang, Zhichao; Liu, Hong-Peng; Bai, Jingru; Ye, Jiang-Bin

doi:10.1016/j.fuproc.2017.02.031

Cited by 58 publications

(27 citation statements)

References 24 publications

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“… 43 The relative content of each functional group is defined as the mole fractions of organic C, N, and S, which corresponds to the ratio of each peak area to the total area in the XPS spectrum. 44 According to the curve fitting results of the XPS C 1s spectrum, aromatic and aliphatic carbons were the main forms of organic carbon in kerogen with a relative content of 88.44 mol %. Ether and hydroxyl groups (C–OH, O–C–O) constituted the main components, with the highest mole percent of 8.06%.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Molecular Simulation Studies of Huadian Oil Shale Kerogen

et al. 2022

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Microscopic details on the intrinsic chemical reactivity of Huadian oil shale kerogen associated with electron properties of kerogen were investigated by the combination of experimental analyses and molecular simulations. Multimolecular structure models of kerogen with different densities were constructed for examining the accuracy of the proposed kerogen model. Results revealed that the simulated density of the kerogen model is in good agreement with the experimental value. Evaluation of the kerogen model revealed that the energy optimization process is mainly related to the change in the bond angle caused by atom displacement. According to the results from the Hirshfeld analysis of atomic charges, the S atoms in thiophene and S=O structures exhibit positive charges. By contrast, the concentration of electrons on the S atom led to the electronegativity of the sulfhydryl group. To investigate the distribution characteristics of electrons in kerogen, the molecular electrostatic potential (MEP) of a complete kerogen molecule was calculated. Notably, this is the first report of an MEP diagram of the kerogen model that can provide valuable information on the determination of electrophilic or nucleophilic reaction sites for kerogen.

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Section: Resultsmentioning

confidence: 99%

Experimental and Molecular Simulation Studies of Huadian Oil Shale Kerogen

et al. 2022

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“…A significant amount of sulphur is also in the form of organics. Organic sulphur in oil shale usually occurs as part of aromatic rings or in aliphatic functional groups [23][24][25][26] but for Estonian oil shale there is little qualitative data and no quantitative results at all [27]. Only 0.07% of the total sulphur in the Estonian OS sample is in sulphate form.…”

Section: Resultsmentioning

confidence: 99%

Determination of the Total Sulphur Content of Oil Shale by Using Different Analytical Methods

Maaten¹,

Pikkor²,

Konist³

et al. 2018

Oil Shale

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This paper presents the results of determination of the total sulphur content of Estonian and Chinese oil shales (OS) by using different analytical methods-elemental analysis, quantitative chemical analysis and X-ray fluorescence spectroscopy (XRF). The different forms of sulphur and respective quantities were determined in order to offer a possible explanation to the discrepancy between the results. Thermogravimetric analysis coupled with mass spectrometry (TGA-MS) was used as an additional tool to verify the release of SO 2 and confirm the existence of sulphur in the organic and mineral parts of oil shale. Different analysis methods established different sulphur contents for the samples, showing a strong relationship between the sample composition and the analysis result. For both Estonian and Chinese oil shales the highest total sulphur content values, 1.53 and 2.23%, respectively, were determined using elemental analysis. As expected, the values were highly dependent on analysis conditions: the mass of sample and amount of catalyst used. The total sulphur contents of Estonian and Chinese oil shale samples as determined by the quantitative chemical analysis were 1.2 and 2.01%, respectively. Surprisingly, for Chinese oil shale the total sulphur content found by the quantitative chemical analysis was lower than that established by XRF. XRF determined the total sulphur contents of Estonian and Chinese oil shales to be 1.2 and 2.19%, respectively. These results suggest that elemental analysis should be the preferred method for the determination of total sulphur content.

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“…Nitrogen in coal mainly comes from coal-forming plants, and most of it exists in the form of organic matter, which mainly includes pyridine nitrogen (N-6), pyrrole nitrogen (N-5), nitrogen oxides (N-X) and proton nitrogen (N-Q) [19,20]. In order to characterize the forms of nitrogen elements in HLH before and after modification, the XPS spectra of HLH lignite were fitted by peak-splitting method.…”

Section: Nitrogen Element Analysismentioning

confidence: 99%

Experiments and 3D Molecular Model Construction of Lignite under Different Modification Treatment

et al. 2020

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In this paper, Huolinhe lignite was selected as the lignite experimental sample, using microwave modification and ultrasonic modification separately as improvement methods. The three-dimensional molecular models of HLH before and after modification were established base on the parameters obtained by 13C NMR, X-ray photoelectron spectroscopy (XPS), Raman spectroscopy (Raman), and Fourier transform infrared (FTIR). After the microwave treatment, the methylene carbon in the HLH coal sample structure mostly exists in the form of long straight chains, and after microwave and ultrasonic treatment, the -OH content of oxygen atoms in the coal sample increases, and form the CO- and the COO-. The proportion is decreasing. The models were adjusted and tested by the covalent bond concentration method and carbon chemical shift spectra calculation using Chemdraw software. A new method is proposed to study the structure and physicochemical properties of lignite modification from the molecular point of view through this study.

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Characterization of organic nitrogen and sulfur in the oil shale kerogens

Cited by 58 publications

References 24 publications

Experimental and Molecular Simulation Studies of Huadian Oil Shale Kerogen

Experimental and Molecular Simulation Studies of Huadian Oil Shale Kerogen

Determination of the Total Sulphur Content of Oil Shale by Using Different Analytical Methods

Experiments and 3D Molecular Model Construction of Lignite under Different Modification Treatment

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