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| Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2 | |
Li, Fangfang1,2 ; Quan, Donghui3,4; Zhang, Xia1,5; Li, Xiaohu1,6; Esimbek, Jarken1,6
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| 2022-11-10 | |
| Source Publication | FRONTIERS IN CHEMISTRY
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| ISSN | 2296-2646 |
| Volume | 10Pages:1040703 |
| Contribution Rank | 1 |
| Abstract | 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. |
| Keyword | astrochemistry theory interstellar matter abundances modeling |
| DOI | 10.3389/fchem.2022.1040703 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | ADSORPTION ; CHEMISTRY ; WATER ; GAS ; NO2 |
| Funding Project | 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 Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000890174700001 |
| Publisher | FRONTIERS MEDIA SA |
| Funding Organization | 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 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/4970 |
| Collection | 射电天文研究室_天体化学研究团组 |
| Corresponding Author | Quan, Donghui |
| Affiliation | 1.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi, Peoples R China 2.Univ Chinese Acad Sci, Sch Astron & Space Sci, Beijing, Peoples R China 3.Res Ctr Intelligent Comp Platforms, Zhejiang Lab, Hangzhou, Peoples R China 4.Eastern Kentucky Univ, Dept Chem, Richmond, KY 40475 USA 5.Xinjiang Key Lab Radio Astron, Urumqi, Peoples R China 6.Chinese Acad Sci, Key Lab Radio Astron, Urumqi, Peoples R China |
| First Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation 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,2022,10:1040703. |
| 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,10,1040703. |
| MLA | Li, Fangfang,et al."Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2".FRONTIERS IN CHEMISTRY 10(2022):1040703. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| Li-2022-Quantum mech（1883KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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