Interfacial study of clathrates confined in reversed silica pores. Issue 38 (14th September 2021)

• Record Type: Journal Article
• Authors: Mileo, Paulo G. M.; Rogge, Sven M. J.; Houlleberghs, Maarten; Breynaert, Eric; Martens, Johan A.; Van Speybroeck, Veronique
• Is Part Of: Journal of materials chemistry. Volume 9:Issue 38(2021)
• Page Start: 21835
• Page End: 21844
• Publication Date: 2021-09-14
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d1ta03105h
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : Unravelling structure–property relationships allowing clathrate stability on hydrophobized silica pores. Cyclic and medium-sized chain alkane ligands form suitable ligands for clathrate stabilization. Abstract : Storing methane in clathrates is one of the most promising alternatives for transporting natural gas (NG) as it offers similar gas densities to liquefied and compressed NG while offering lower safety risks. However, the practical use of clathrates is limited given the extremely low temperatures and high pressures necessary to form these structures. Therefore, it has been suggested to confine clathrates in nanoporous materials, as this can facilitate clathrate's formation conditions while preserving its CH4 volumetric storage. Yet, the choice of nanoporous materials to be employed as the clathrate growing platform is still rather arbitrary. Herein, we tackle this challenge in a systematic way by computationally exploring the stability of clathrates confined in alkyl-grafted silica materials with different pore sizes, ligand densities and ligand types. Based on our findings, we are able to propose key design criteria for nanoporous materials favoring the stability of a neighbouring clathrate phase, namely large pore sizes, high ligand densities, and smooth pore walls. We hope that the atomistic insight provided in this work will guide and facilitate the development of new nanomaterials designed to promote the formation of clathrates.