Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study

Kamalakannan, Shanmugasundaram; Maiyelvaganan, K. Rudharachari; Palanisamy, Kandhan; Thomas, Anoopa; Said, Ridha Ben; Prakash, M.; Hochlaf, M.

doi:10.1016/j.chemosphere.2021.131612

Cited by 22 publications

(9 citation statements)

References 86 publications

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“…It is noteworthy to mention that functionalized ILs at the isolated or gas phase do not activate the CO 2 molecule, but in the electrode-electrolyte interface, CO 2 molecule(s) are activated through various kinds of intermolecular interactions. 21 As displayed in Fig. 2 These calculated E ads are well correlated with the optimized geometry of CO 2 .…”

Section: Resultssupporting

confidence: 56%

“…18 This is because CO 2 has strongly bounded with the metal surfaces leads to large energy consumption for the adsorbent (CO 2 ) regeneration. This problem can be avoided by the amino acids, 19 alkali metal cations, 20 and ionic liquids 21 incorporated to the metal surfaces. 22,23 The electrocatalytic incorporation of above mentioned functionalized cocatalyst (ILs) with solid adsorbents (i.e., Au, Ag, Cu, and graphene, etc) [24][25][26][27][28][29] can effectively activate and convert CO 2 molecules.…”

Section: Dftmentioning

confidence: 99%

“…Here, the CO 2 molecule can be activated by the influence of interfacial interaction between non-functionalized IL and gold surface. 21 With this insight, we have designed our electrocatalytic material for the activation of CO 2 at the interface. Based on our knowledge this is the first theoretical work to understand the CO 2 activation by cationic functionalized-ILs decorated Au(111) surface.…”

Section: Dftmentioning

confidence: 99%

“…The CO 2 molecule vibrational frequency analysis (cm −1 ) of [EMIm-Z] + [X] − (where X = DCA and SCN; Z = H, NH 2, and CF 3 ) at the interface using PBE/TZVP method. 21. This can directly stimulate the CO 2 molecule into CO 2 radical (i.e.…”

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confidence: 99%

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Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO₂ Capture and Activation: A First Principle Approach

Kamalakannan¹,

Maiyelvaganan²,

Prakash³

2022

J. Electrochem. Soc.

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A heterogeneous catalytic environment (electrode/electrolyte) plays a major role in deciding the catalytic activation and conversion of the CO2 molecule at the interface. We have performed first-principle calculations to study the adsorption mechanism of CO2 at the electrode-electrolyte interface. To examine this, we have selected a functionalized ionic liquid (IL) decorated Au(111) surface. For this, we have chosen functionalized 1-ethyl-3-methylimidazolium cation (i.e. [EMIm-Z]+[X]-, where, Z = NH2 and CF3) with two different anions (i.e. [X]- = [DCA]- and [SCN]-). To study the effect of functional groups in the alkyl chain, we have selected both electron-donating (i.e., –NH2) and electron-withdrawing (i.e. –CF3) groups with two different anions. Our results reveal that the electron-donating groups ILs@Au(111) surface effectively activates and converts CO2 to radical anion. But the electron-withdrawing (i.e. –CF3) substituent lowers the binding strength of CO2 and it slightly affects the electronic structure of the CO2 molecule. In addition, the adsorption and activation mechanism of CO2 at the interface is directly influenced by the involvement of the -NH2 functional groups in the ([EMIm]+) cation. Our work provides a clear picture of the role of a functional group on the solid-liquid interface for the activation of CO2.

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Section: Resultssupporting

confidence: 56%

Section: Dftmentioning

confidence: 99%

Section: Dftmentioning

confidence: 99%

mentioning

confidence: 99%

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Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO₂ Capture and Activation: A First Principle Approach

Kamalakannan¹,

Maiyelvaganan²,

Prakash³

2022

J. Electrochem. Soc.

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“…However, the C-peptide of protein insulin, a secondary hormone, varies significantly between species. 12 ILs have been used widely in various domains, including enzyme catalysis, 13 electrochemistry, 14,15 gas storage and separation, 16,17 self-assembly, and in various biomedical applications throughout the past decade. [18][19][20] ILs have melting point values under 100 1C and comprise both organic cations and inorganic anions.…”

Section: Introductionmentioning

confidence: 99%

Effect of mixtures of ionic liquids and water on the structure and stability of the insulin dimer: a combined DFT and MD simulation study

Lakshman,

Rubavathy,

Priyankha

et al. 2023

New J. Chem.

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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

Sarkar

2024

Int J of Quantum Chemistry

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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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Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study

Cited by 22 publications

References 86 publications

Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO₂ Capture and Activation: A First Principle Approach

Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO₂ Capture and Activation: A First Principle Approach

Effect of mixtures of ionic liquids and water on the structure and stability of the insulin dimer: a combined DFT and MD simulation study

Investigating the Role of Anions in the Adsorption of Pyrrolidinium Based Ionic Liquids on Pt(111) Surface Using Density Functional Theory

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Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study

Cited by 22 publications

References 86 publications

Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO2 Capture and Activation: A First Principle Approach

Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO2 Capture and Activation: A First Principle Approach

Effect of mixtures of ionic liquids and water on the structure and stability of the insulin dimer: a combined DFT and MD simulation study

Investigating the Role of Anions in the Adsorption of Pyrrolidinium Based Ionic Liquids on Pt(111) Surface Using Density Functional Theory

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Product

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Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO₂ Capture and Activation: A First Principle Approach

Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO₂ Capture and Activation: A First Principle Approach