Nanotech 2014 Vol. 3
Nanotech 2014 Vol. 3
Nanotechnology 2014: Electronics, Manufacturing, Environment, Energy & Water

Nanomaterials for Catalysis Chapter 4

Surface properties of amorphous nanoporous GeS2

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.

ISBN: 978-1-4822-5830-1
Pages: 588
Hardcopy: $209.95