Structural prediction of graphitization and porosity in carbide-derived carbons

• Published in: Carbon (New York) Vol. 119; pp. 1 - 9
• Main Authors: de Tomas, Carla, Suarez-Martinez, Irene, Vallejos-Burgos, Fernando, López, María J., Kaneko, Katsumi, Marks, Nigel A.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01-08-2017
• ISSN: 0008-6223; 1873-3891
• DOI: 10.1016/j.carbon.2017.04.004

Carbide-derived carbons (CDCs) are nanoporous carbons with a tunable pore size, making them desirable for their adsorption properties. Despite their applicability, reliable structural models are difficult to construct due to the interplay between strong short-range order and long-range disorder. Here, a mimetic methodology is developed to generate atomistic models of CDCs using Molecular Dynamics and the Environment Dependent Interaction Potential. This approach reproduces the main characteristics of experimentally-prepared CDCs, including microstructure, porosity at the nanometre scale, and graphitization with increasing temperature. An Arrhenius-based approach is used to bridge the timescale gap between Molecular Dynamics and experiment and build a connection between the simulation and synthesis temperatures. The method is robust, easy to implement, and enables a fast exploration of the adsorption properties of CDCs.
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