Low-Energy Networks of the T-Cage (H2O)24 Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate Lattice
- 12 May 2009
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 131 (22) , 7564-7566
Abstract
Hydrate networks are “host” lattices for the storage of “guest” natural gases. To enhance their physical stabilities near ambient conditions, the most stable clathrate hydrates should be identified. Here we report the lowest-energy networks of the tetrakaidecahedral cage (T-cage) (H2O)24 cluster, a constituent of the unit cell of the structure I [denoted (sI)] hydrate. A four-step screening method was employed to search for the lowest-energy T-cage networks, which were eventually optimized at the MP2 level of theory. We further outline a procedure based on the obtained low-energy isomers of the T-cage for constructing periodic unit cells of the (sI) hydrate lattice.Keywords
This publication has 34 references indexed in Scilit:
- A Hydrogen Clathrate Hydrate with Cyclohexanone: Structure and StabilityJournal of the American Chemical Society, 2007
- X-ray–Induced Dissociation of H 2 O and Formation of an O 2 –H 2 Alloy at High PressureScience, 2006
- Hydrogen and hydratesNature, 2005
- Tuning clathrate hydrates for hydrogen storageNature, 2005
- Stable Low-Pressure Hydrogen Clusters Stored in a Binary Clathrate HydrateScience, 2004
- Fundamental principles and applications of natural gas hydratesNature, 2003
- Hydrogen Clusters in Clathrate HydrateScience, 2002
- Hydrogen-storage materials for mobile applicationsNature, 2001
- A new clathrate hydrate structureNature, 1987
- A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl IonsThe Journal of Chemical Physics, 1933