Structural and charge transfer properties of ion intercalated 2D and bulk ice.
J Chem Phys
; 157(15): 154704, 2022 Oct 21.
Article
em En
| MEDLINE
| ID: mdl-36272775
ABSTRACT
Ion trapping at the nanoscale within low-dimensional and bulk ice and their corresponding hydration properties are studied using ab initio techniques. We study the structural and charge transfer properties of ion intercalated two-dimensional (2D) and bulk ice and the corresponding ion hydration properties. We found that (i) the nanochannel size and ionic radius are two important factors that control the spatial distribution of hydrated ions, (ii) the alkali metal and halide ions are located in the center of the graphene-made nanochannel of size ≃6.5 Å, whereas in the nanochannel with size ≃9 Å, large (K+, Rb+, Cl-, Br-, and I-) and small (Li+, Na+, and F-) ions are located in different positions, (iii) the binding energy decreases with increase in the ionic radius, (iv) the hydration of ions decreases for large ions within 2D ice, giving a reduction in coordination number and allowing dehydration of large ions, and (v) the charge transfer mechanism is found to be different for large and small ions.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Irã