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Modes of occurrence of organically-associated arsenic in Ge-rich coal deposits

文献类型：期刊论文

作者Wei, Qiang3; Wang, Shaobin3; Zhao, Lei2; Zou, Jianhua1
刊名FUEL
出版日期2024-09-01
卷号371页码:132067
关键词Arsenic Germanium Coal Modes of occurrence Organic association Theoretical calculations
DOI10.1016/j.fuel.2024.132067
产权排序1
文献子类Article
英文摘要A significant proportion of germanium (Ge), a critical metal for manufacturing chips and other high-tech equipment, is globally extracted from Ge-rich coal deposits. The hazardous trace element arsenic (As) is also abnormally enriched in the world-class Wulantuga and Lincang coal-hosted Ge deposits. However, the modes of occurrence of As in the Ge-rich coal remain unclear, although it is mainly incorporated in crystalline structures in other Ge deposits. In this study, the coordination and local structure of organically-associated As in coals are systematically investigated by applying the density functional theory (DFT) calculations. This approach provides an insightful comprehension of the modes of occurrence of As and benefits the cleaner utilization of the germanium coal deposits. Based on experimental indications, model compounds of hydroxyl- (phenol, catechol, ethanol, acetic acid, and benzoic acid) and sulfydryl- (methyl mercaptan, ethanethiol, phenyl mercaptan, benzene-1,2-dithiol, and thiobenzoic acid) containing groups are investigated. The data indicate that As can exist in coal organics in various forms of As-O (hydroxyls) and As-S (thiols) complexes. To achieve best stabilization, arsenic can bind with five molecules of phenol (binding energy -7.19 eV), four molecules of ethanol/benzoic acid (-8.45 eV/-9.70 eV), or three molecules of catechol/acetic acid (-5.79 eV/-8.91 eV). Similarly, arsenic can bind with three sulfydryl-containing molecules to form most stable structures (-6.18 eV to -7.44 eV). Additionally, organic sulfur structures in coal that lack S-H bond are less likely to be the bonding sites for As due to significantly lower binding energies (-0.90 eV to -1.77 eV when As is bonded to one molecule of model compound). Hence, destroying O/S-bridged complexes is a promising method to remove organically-associated As from the coals in the Ge ore deposits, as well as other coals enriched in organic As.
WOS关键词LOW-RANK COAL ; TRACE-ELEMENTS ; INNER-MONGOLIA ; SULFUR FORMS ; WULANTUGA ; SPECTROSCOPY ; PYROLYSIS ; GERMANIUM ; TRANSFORMATION ; AFFINITIES
WOS研究方向Energy & Fuels ; Engineering
WOS记录号WOS:001249889700001
出版者ELSEVIER SCI LTD
源URL[http://ir.igsnrr.ac.cn/handle/311030/205270]  
专题资源利用与环境修复重点实验室_外文论文
通讯作者Wei, Qiang
作者单位1.Chongqing Three Gorges Univ, Sustainable Dev Ctr Three Gorges Reservoir Area, Chongqing 404020, Peoples R China
2.China Univ Min & Technol Beijing, Coll Geosci & Survey Engn, Beijing 100083, Peoples R China
3.Chinese Acad Sci, Inst Geog Sci & Nat Resources Res, Beijing 100101, Peoples R China
推荐引用方式
GB/T 7714		 Wei, Qiang,Wang, Shaobin,Zhao, Lei,et al. Modes of occurrence of organically-associated arsenic in Ge-rich coal deposits[J]. FUEL,2024,371:132067.
APA Wei, Qiang,Wang, Shaobin,Zhao, Lei,&Zou, Jianhua.(2024).Modes of occurrence of organically-associated arsenic in Ge-rich coal deposits.FUEL,371,132067.
MLA Wei, Qiang,et al."Modes of occurrence of organically-associated arsenic in Ge-rich coal deposits".FUEL 371(2024):132067.

入库方式： OAI收割

来源：地理科学与资源研究所

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