On the state of CH4 molecule in the octahedral void of C60 fullerite

Shul’ga, Yu. M.; Shestakov, Alexander F.; Мартыненко, В. М.; Баскаков, С. А.; Trifonov, N. Yu.; Anokhin, E. M.; Maksimychev, A. V.

doi:10.1007/s11172-011-0175-y

Cited by 2 publications

(1 citation statement)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…With the growing concern on the consumption of nonrenewable energy and the accompanying environmental issues, the development of new clean energy resource has become a major goal of research in recent decades. , The natural gas hydrate (methane hydrate) is currently considered as one promising alternative to the fossil energies, which are located beneath the permafrost and within seafloor sediments as the largest terrestrial hydrocarbon resource with the potential of large-scale mining. Methane hydrates are a typical member of gas hydrates (also known as clathrate hydrates), which are solid non-stoichiometric compounds formed by water and gas molecules. − In the clathrate hydrates lattice, the host water molecules form hydrogen-bonding frameworks, and the guest gaseous molecules reside in the water cavities. − Their potential applications for gas separation, storage, and transportation such as CO 2 burial has been highlighted recently. − At present, clathrate hydrates have attracted considerable attention in environmental engineering and the new energy development. − …”

Section: Introductionmentioning

confidence: 99%

Ab Initio Studies on the Clathrate Hydrates of Some Nitrogen- and Sulfur-Containing Gases

Sun

Qiu

et al. 2017

J. Phys. Chem. A

View full text Add to dashboard Cite

Ab initio calculations are performed to investigate the host-guest interactions and multiple occupancies of some sulfur- (HS, CS) and nitrogen-containing (N, NO, and NH) molecules in dodecahedral, tetrakaidecahedral, and hexakaidecahedral water cages in this work. Five functionals in the framework of density functional theory are compared, and the M06-2X method appears to be the best to predict the binding energies as well as the geometries. Results show that N and NO molecules are more stable in the 56 cage, while NH and HS prefer to stabilize in the 56 cage. This suggests that the sI hydrates of NH and HS exhibit higher stability than the sII structures and that sII NO hydrate is more stable than sI NO hydrate. N is found to be more stable in type II structure with single occupancy and to form type I hydrate with multiple occupancy, which is consistent with the experimental observations. As to the guest molecule CS, it may undergo severe structural deformation in the 5 and 56 cage. For multiple occupancies, the 5, 56, and 56 water cages can trap up to two N molecules, and the 56 water cage can accommodate two HS molecules. This work is expected to provide new insight into the formation mechanism of clathrate hydrates for atmospherically important molecules.

show abstract