2023
DOI: 10.1021/acs.jcim.3c01688
|View full text |Cite
|
Sign up to set email alerts
|

Size Matters: A Computational Study of Hydrogen Absorption in Ionic Liquids

Alejandro Rivera-Pousa,
Raúl Lois-Cuns,
Martín Otero-Lema
et al.

Abstract: We combined both density functional theory and classical molecular dynamics simulations to investigate the molecular mechanisms governing hydrogen solvation in a total of 12 ionic liquids. Overall, the analysis of the structural properties under high temperature and pressure conditions revealed weak interactions between hydrogen and the ionic liquids, with a slight preference of this gas to be placed at the apolar domains. Interestingly, those ionic liquids comprising nitrate anions allow the accommodation of … Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Year Published

2024
2024
2024
2024

Publication Types

Select...
3

Relationship

0
3

Authors

Journals

citations
Cited by 3 publications
references
References 102 publications
0
0
0
Order By: Relevance