Glassy porous chalcogels: state-of-the-art scientific advances into their adsorption and gas separation properties via first-principles molecular dynamics
| Reference | Presenter | Authors (Institution) | Abstract |
|---|---|---|---|
| 10-047 | Guido Ori | Ori, G.(Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg et CNRS); | Owing to their large surface area and tunable pore size, amorphous porous solids such as siliceous, carbonaceous and chalcogenide materials are at the heart of important applications: heterogeneous catalysis, energy and environment. Recently, nanoporous chalcogenides (chalcogels) have been demonstrated to be efficient sorbents for environmental remediation from gaseous and water waste media.[1-2] From a computational point of view, producing glassy surface models capable of mimicking realistically the behavior of a chalcogel and its surface is mandatory in order to understand the structure and adsorption properties of such complex amorphous materials. In this contribution, first-principles simulations are emploied to study the properties of porous chalcogels. First-principles molecular dynamics is used to develop a realistic model of these materials with special emphasis on their surface chemistry.[3-5] A detailed account of the structure of the surface models is given in terms of pair correlation functions, structure factors, chemical order and chemical bonding. The surface properties of these materials will then be assessed by simulating the adsorption isotherms of various gas fluids. I will show how the realistic details of the surface chemistry drastically affect the adsorption of various gases such as N2, CO2, CH4, H2 and their mixtures.[6]
[1] G. S. Armatas, M. G. Kanatzidis, Nature Mater. 8, 217 2009. [2] B. J. Riley, J. Chun, W. Um, W. C. Lepry, J. Matyas, M. J. Olszta, X. Li, K. Polychronopoulou, M. G. Kanatzidis, Environ. Sci. Technol. 47, 7540 2013. [3] M. Celino, S. Le Roux, G. Ori, B. Coasne, M. Boero, A. Bouzid, C. Massobrio Phys. Rev. B 88, 174201 2013. [4] G. Ori, C. Massobrio, A. Bouzid, M. Boero, B. Coasne Phys. Rev. B 90, 045423 2014. [5] G. Ori, C. Massobrio, A. Pradel, M. Ribes, B. Coasne Langmuir 31, 6742 2015. [6] G. Ori, C. Massobrio, A. Pradel, M. Ribes, B. Coasne Phys. Chem. Phys. Chem. 18, 13449 2016.
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