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Materials 2016, 9(9), 777;

Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure

Departamento de Química Física y Analítica, Universidad de Oviedo, Oviedo 33006, Spain
Centro de Astrobiología (INTA-CSIC), Torrejón de Ardoz 28850, Spain
Department of Chemistry, University of British Columbia, Kelowna, BC V1V1V7, Canada
Laboratoire de Chimie Théorique, CNRS & Université Pierre et Marie Curie, Sorbonne Universités, Paris 75005, France
Author to whom correspondence should be addressed.
Academic Editor: Yuri Grin
Received: 11 July 2016 / Revised: 15 August 2016 / Accepted: 8 September 2016 / Published: 15 September 2016
(This article belongs to the Special Issue Inorganic Clathrate Materials)
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This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab initio density-functional theory methodologies. Intermolecular interactions are described by the exchange-hole dipole moment method. The stability, gas saturation energetics, guest–host interactions, cage deformations, vibrational frequencies, and equation of state parameters for the low-pressure sI cubic phase of the CO2@H2O clathrate hydrate are presented. Our results reveal that: (i) the gas saturation process energetically favors complete filling; (ii) carbon dioxide molecules prefer to occupy the larger of the two cages in the sI structure; (iii) blue shifts occur in both the symmetric and antisymmetric stretching frequencies of CO2 upon encapsulation; and (iv) free rotation of guest molecules is restricted to a plane parallel to the hexagonal faces of the large cages. In addition, we calculate the librational frequency of the hindered rotation of the guest molecule in the plane perpendicular to the hexagonal faces. Our calculated spectroscopic data can be used as signatures for the detection of clathrate hydrates in planetary environments. View Full-Text
Keywords: clathrates hydrates; carbon dioxide; DFT; high pressure clathrates hydrates; carbon dioxide; DFT; high pressure

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Izquierdo-Ruiz, F.; Otero-de-la-Roza, A.; Contreras-García, J.; Prieto-Ballesteros, O.; Recio, J.M. Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure. Materials 2016, 9, 777.

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