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Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2

文献类型：期刊论文

作者Li, Fangfang5,6; Quan, Donghui3,4; Zhang, Xia2,6; Li, Xiaohu1,6; Esimbek, Jarken1,6
刊名FRONTIERS IN CHEMISTRY
出版日期2022-11-10
卷号10页码:10
关键词astrochemistry theory interstellar matter abundances modeling
ISSN号2296-2646
DOI10.3389/fchem.2022.1040703
通讯作者Quan, Donghui(quandh@xao.ac.cn)
英文摘要Since the first detection of CH molecule in interstellar medium (ISM), more than 270 molecules have been identified in various astronomical sources in ISM. These molecules include big complex ones, such as fullerene (C-60) and polycyclic aromatic hydrocarbons (PAHs), which are the main components of carbonaceous dust. Dust surface chemistry plays an important role in explaining the formation of interstellar molecules. However, many of the dust surface chemical parameters, such as the adsorption energies, are still of uncertainty. Here we present a study of the adsorption of water (H2O), ammonia (NH3), and carbon dioxide (CO2) on graphene-like substrate within the framework of density functional theory (DFT). We used Gaussian 16 software and adopted the corrected generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functions. We determined the optimal accretion position of the studied molecules on the graphene-like surface and calculated the adsorption energies. Furthermore, according to the density of states and molecular orbitals of the adsorbed states, we analyzed the charge transfer between the molecules and the graphene-like surface. These results can provide more accurate parameters for calculating the chemical reaction rates on the dust surface, thus contributing to the understanding of dust-surface reactions in ISM.
WOS关键词ADSORPTION ; CHEMISTRY ; WATER ; GAS ; NO2
资助项目National Natural Science Foundation of China ; Natural Science Foundation of Xinjiang Uygur Autonomous Region[11973075] ; Xinjiang Tianchi project (2019)[2022D01A156] ; Project of Xinjiang Uygur Autonomous Region of China
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000890174700001
出版者FRONTIERS MEDIA SA
资助机构National Natural Science Foundation of China ; Natural Science Foundation of Xinjiang Uygur Autonomous Region ; Xinjiang Tianchi project (2019) ; Project of Xinjiang Uygur Autonomous Region of China
源URL[http://ir.xao.ac.cn/handle/45760611-7/4969]  
专题天体化学研究团组
通讯作者Quan, Donghui
作者单位1.Chinese Acad Sci, Key Lab Radio Astron, Urumqi, Peoples R China
2.Xinjiang Key Lab Radio Astron, Urumqi, Peoples R China
3.Eastern Kentucky Univ, Dept Chem, Richmond, KY 40475 USA
4.Res Ctr Intelligent Comp Platforms, Zhejiang Lab, Hangzhou, Peoples R China
5.Univ Chinese Acad Sci, Sch Astron & Space Sci, Beijing, Peoples R China
6.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi, Peoples R China
推荐引用方式
GB/T 7714		 Li, Fangfang,Quan, Donghui,Zhang, Xia,et al. Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2[J]. FRONTIERS IN CHEMISTRY,2022,10:10.
APA Li, Fangfang,Quan, Donghui,Zhang, Xia,Li, Xiaohu,&Esimbek, Jarken.(2022).Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2.FRONTIERS IN CHEMISTRY,10,10.
MLA Li, Fangfang,et al."Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2".FRONTIERS IN CHEMISTRY 10(2022):10.

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来源：新疆天文台

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