Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study

T Hussain; T Kaewmaraya; M Hankel; V Amornkitbamrung

doi:10.1016/j.apsusc.2017.05.119

Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study

T Hussain
, T Kaewmaraya
, M Hankel
, V Amornkitbamrung

Physics & Electronics

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

Abstract

Two-dimensional graphitic carbon nitride (g-CN) sheet, functionalized with polylithiated molecules (CLi₂, OLi₂), has been investigated to study their structural, electronic and hydrogen (H₂) storage properties by van der Waals corrected first principles calculation. A strong binding of both CLi₂/OLi₂ with two-sided coverage and large enough molecular distance ensures their uniform dispersion over the g-CN monolayer without forming clusters. Each Li in g-CN@2CLi₂ (g-CN@2OLi₂) adsorbs 3H₂, due to its cationic nature through transferring a portion of its charge, resulting into a high H₂ storage capacity of 10.34% (9.76%). The calculated H₂ adsorption energies are well suited for practical applications.

Original language	English
Pages (from-to)	708-712
Journal	Applied Surface Science
Volume	419
Early online date	15 May 2017
DOIs	https://doi.org/10.1016/j.apsusc.2017.05.119
Publication status	Published - 15 Oct 2017

Access to Document

10.1016/j.apsusc.2017.05.119

https://hdl.handle.net/1959.11/48776

Handle.net

Persistent link

Cite this

@article{64bec7da8fb24438b37d59ef7832a35e,

title = "Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study",

abstract = "Two-dimensional graphitic carbon nitride (g-CN) sheet, functionalized with polylithiated molecules (CLi2, OLi2), has been investigated to study their structural, electronic and hydrogen (H2) storage properties by van der Waals corrected first principles calculation. A strong binding of both CLi2/OLi2 with two-sided coverage and large enough molecular distance ensures their uniform dispersion over the g-CN monolayer without forming clusters. Each Li in g-CN@2CLi2 (g-CN@2OLi2) adsorbs 3H2, due to its cationic nature through transferring a portion of its charge, resulting into a high H2 storage capacity of 10.34\% (9.76\%). The calculated H2 adsorption energies are well suited for practical applications.",

author = "T Hussain and T Kaewmaraya and M Hankel and V Amornkitbamrung",

year = "2017",

month = oct,

day = "15",

doi = "10.1016/j.apsusc.2017.05.119",

language = "English",

volume = "419",

pages = "708--712",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier BV",

}

TY - JOUR

T1 - Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material

T2 - A density functional theory study

AU - Hussain, T

AU - Kaewmaraya, T

AU - Hankel, M

AU - Amornkitbamrung, V

PY - 2017/10/15

Y1 - 2017/10/15

N2 - Two-dimensional graphitic carbon nitride (g-CN) sheet, functionalized with polylithiated molecules (CLi2, OLi2), has been investigated to study their structural, electronic and hydrogen (H2) storage properties by van der Waals corrected first principles calculation. A strong binding of both CLi2/OLi2 with two-sided coverage and large enough molecular distance ensures their uniform dispersion over the g-CN monolayer without forming clusters. Each Li in g-CN@2CLi2 (g-CN@2OLi2) adsorbs 3H2, due to its cationic nature through transferring a portion of its charge, resulting into a high H2 storage capacity of 10.34% (9.76%). The calculated H2 adsorption energies are well suited for practical applications.

AB - Two-dimensional graphitic carbon nitride (g-CN) sheet, functionalized with polylithiated molecules (CLi2, OLi2), has been investigated to study their structural, electronic and hydrogen (H2) storage properties by van der Waals corrected first principles calculation. A strong binding of both CLi2/OLi2 with two-sided coverage and large enough molecular distance ensures their uniform dispersion over the g-CN monolayer without forming clusters. Each Li in g-CN@2CLi2 (g-CN@2OLi2) adsorbs 3H2, due to its cationic nature through transferring a portion of its charge, resulting into a high H2 storage capacity of 10.34% (9.76%). The calculated H2 adsorption energies are well suited for practical applications.

U2 - 10.1016/j.apsusc.2017.05.119

DO - 10.1016/j.apsusc.2017.05.119

M3 - Article

SN - 0169-4332

VL - 419

SP - 708

EP - 712

JO - Applied Surface Science

JF - Applied Surface Science

ER -

Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study

Abstract

Access to Document

Handle.net

Fingerprint

Cite this