利用密度泛函理论研究阴离子在吡咯烷基离子液体在铂(111)表面吸附过程中的作用

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-10-15 DOI:10.1002/qua.27497
Arka Prava Sarkar
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引用次数: 0

摘要

利用第一原理密度泛函理论分析了含有吡咯烷阳离子和各种无机阴离子的离子液体作为电解质在铂表面的吸附特性。在吸附过程中,观察到烷基阳离子链有三种不同的取向。非氟化阴离子和氟化阴离子在吸附时的强度和结构稳定性各不相同,氧原子影响吸附机理并驱动阴离子的结构稳定性,而氟原子在吸附过程中起着决定阳离子取向的作用。为了进一步研究这些现象,我们对这一复杂体系采用了净原子电荷分析、电子密度差法和电子密度累积法。本研究的结果为阴离子在吡咯烷基离子液体在铂表面的吸附行为中的作用提供了有价值的见解,从分子层面揭示了影响其吸附特性和结构稳定性的因素。这项研究的发现有助于人们更好地理解阴离子和铂表面在吡咯烷基离子液体吸附过程中的相互作用,从而对电化学、催化和能量储存等各种应用产生影响。
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Investigating the Role of Anions in the Adsorption of Pyrrolidinium Based Ionic Liquids on Pt(111) Surface Using Density Functional Theory

The adsorption properties of ionic liquids containing pyrrolidinium cations and various inorganic anions as electrolytes on a platinum surface were analyzed using first principle density functional theory. Three different orientations of the alkyl cation chain were observed during the adsorption process. The strength and structural stability varied between non-fluorinated and fluorinated anions upon adsorption, with oxygen atoms influencing the mechanism of adsorption and driving the structural stability of the anion, while fluorine atoms played a role in determining the orientation of the cation during adsorption. Net atomic charges analysis, electron density difference methods, and electron density accumulation for this complex system were utilized to further investigate these phenomena. The results of this study provide valuable insights into the role of anions in the adsorption behavior of pyrrolidinium-based ionic liquids on platinum surfaces, shedding light on the factors that influence their adsorption properties and structural stability on a molecular level. The findings of this study contribute to a better understanding of the interplay between anions and platinum surfaces in the adsorption of pyrrolidinium based ionic liquids, which can have implications for various applications such as electrochemistry, catalysis, and energy storage.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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