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Volume 6
Research & Reviews: Journal of Material Sciences
ISSN: 2321-6212
Materials Physics 2018
August 16-17, 2018
August 16-17, 2018 | London, UK
4
th
International Conference on
Condensed Matter and Materials Physics
Storage capacity of clathrate hydrates for storing small molecules
Suresh Kumar, Chivukula V Sastri
and
Hemant Kumar Srivastava
Indian Institute of Technology Guwahati, India
D
ensity functional theory (DFT) based studies are carried out to understand the structure, stability and reactivity of
clathrate hydrates with or without hydrogen encapsulation. All geometries of clathrate hydrates were fully optimized using
B3LYP/6-31G(d), M06-2X/6-31G(d) and B97D/6-31G(d) level of theories. The storage capability of five standard clathrate
hydrates (5
12
, 4
3
5
6
6
3
, 5
12
6
2
, 5
12
6
4
and 5
12
6
8
) is systematically explored to store small molecules like Ar, CH
4
, CO
2
, H
2
, H
2
S, Kr,
N
2
, O
2
and Xe. The capability is depicted in the given Figure. The efficacy of trapping of small molecules inside the cages of
clathrate hydrates generally depends upon the cavity sizes and shapes. The interaction energy values indicate the formation of
stable gust-host system.
sureshkr@iitg.ernet.inRes. Rev. J Mat. Sci. 2018, Volume 6
DOI: 10.4172/2321-6212-C2-018