Exploring the Mechanism of Hydrogen Cyanide Formation on Metal Surfaces in the Interstellar Medium: A Computational Perspective

IF 2.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY ACS Earth and Space Chemistry Pub Date : 2024-12-17 DOI:10.1021/acsearthspacechem.4c00232
Arun Ramamurthy, Yuvaraj Ravi and Gopi Ragupathy*, 
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Abstract

By utilizing quantum chemical calculations, we inspect four various reaction pathways for the formation of hydrogen cyanide (HCN) on interstellar medium in two interstellar conditions, i.e., gas phase and metal surface, respectively. We found their reactivity and feasibility of a chemical reaction under both conditions. Additionally, we probe how HCN interacts with metal surfaces to determine the thermodynamic parameters and reactive energetic barriers of the chemical reactions in cosmic environments. The alternative pathways created by the metal considerably lowered the reactive potential barriers, resulting in a notable increase in the reaction rate. From this theoretical research, it is revealed that the catalytic potential of metal surfaces in ISM significantly enhances the feasibility of chemical reactions and becomes the most favorable route for the formation of HCN.

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星际介质中金属表面氰化氢形成机制的探索:计算视角
利用量子化学计算方法,分别考察了在气相和金属表面两种星际条件下,在星际介质上形成氰化氢(HCN)的四种不同反应途径。我们发现了它们在两种条件下的反应性和化学反应的可行性。此外,我们探索了HCN如何与金属表面相互作用,以确定宇宙环境中化学反应的热力学参数和反应能垒。由金属产生的替代途径大大降低了反应势垒,导致反应速率显著增加。理论研究表明,ISM中金属表面的催化电位显著提高了化学反应的可行性,成为HCN形成的最有利途径。
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来源期刊
ACS Earth and Space Chemistry
ACS Earth and Space Chemistry Earth and Planetary Sciences-Geochemistry and Petrology
CiteScore
5.30
自引率
11.80%
发文量
249
期刊介绍: The scope of ACS Earth and Space Chemistry includes the application of analytical, experimental and theoretical chemistry to investigate research questions relevant to the Earth and Space. The journal encompasses the highly interdisciplinary nature of research in this area, while emphasizing chemistry and chemical research tools as the unifying theme. The journal publishes broadly in the domains of high- and low-temperature geochemistry, atmospheric chemistry, marine chemistry, planetary chemistry, astrochemistry, and analytical geochemistry. ACS Earth and Space Chemistry publishes Articles, Letters, Reviews, and Features to provide flexible formats to readily communicate all aspects of research in these fields.
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