Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability

Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability

Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) are used in this work to examine the adsorption and interaction mechanisms of the N-octyl pyridinium cation (OP) on graphene. According to the adsorption energy analysis, the most stable configuration (50.73kcal/mol) wi...

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Bibliographic Details
Main Authors: Kayim Pineda-Urbina, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Ulises G. Reyes-Leaño, Zeferino Gómez-Sandoval, José Manuel Flores-Álvarez, Henry Nicole González-Ramírez, Bhavana Rikhari
Format: Article
Language:English
Published: Elsevier 2025-06-01
Series:Journal of Ionic Liquids
Subjects:
Ionic liquid
Charge transfer
DFT
Catalysis
Online Access:http://www.sciencedirect.com/science/article/pii/S2772422025000242
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