Authors: G. Ori, M- Celino, C. Massobrio, B. Coasne
Affilation: UMI CNRS / Massachusetts Institute of Technology, United States
Pages: 312 - 315
Keywords: modeling, porous chalcogenide, surface properties, gas separation
Amorphous nanoporous chalcogenides (chalcogels) represent a novel class of materials with promising properties for applications as catalysts, gas separation, and heavy metal environmental remediation. In the present work, first-principles molecular dynamics (FPMD) simulations are first used to build a realistic model for the surface of amorphous GeS2 (a-GeS2). Both structure and spectroscopic (IR and Raman) properties of the a-GeS2 surface are investigated. Comparison with available experimental data will be provided. In a second step, classical Monte Carlo (GCMC) simulations are used to investigate the adsorption properties of a-GeS2 surfaces. While N2 adsorption at low temperature is used to characterize the surface, the adsorption of CO2, CH4 H2 and their mixtures allows probing the efficiency of such nanoporous chalcogenides for gas separation.