Molecular Modeling of Microporous Structures of Carbide-Derived Carbon-Based Supercapacitors

Schweizer S, Meißner R, Amkreutz M, Thiel K, Schiffels P, Landwehr J, Etzold BJ, Hill JR (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 121

Pages Range: 7221-7231

Journal Issue: 13

DOI: 10.1021/acs.jpcc.6b12774

Abstract

Microporous carbide-derived carbons are an important structural class for various technological applications. We present two possible strategies based on molecular dynamics simulations for modeling microporous amorphous carbon. In addition, we have investigated the influence of the precursor structure and simulation parameters on the porosity of the final model structure. We observed a minor influence of the precursor structure on the porosity and found that the structural properties such as pore size and hybridization in the modeled carbon structures agree well with experimental findings. Moreover, CO2 adsorption isotherms have been simulated using Monte Carlo simulations for comparsion with experimental data. In this context, we have also considered partially oxidized carbon structures for which an increased uptake of CO2 was observed. (Chemical Equation Presented).

Authors with CRIS profile

Bastian Etzold

Involved external institutions

Scienomics FR France (FR) Fraunhofer-Institut für Fertigungstechnik und Angewandte Materialforschung (IFAM) / Fraunhofer Institute for Manufacturing Technology and Advanced Materials DE Germany (DE) Technische Universität Darmstadt DE Germany (DE)

How to cite

APA:

Schweizer, S., Meißner, R., Amkreutz, M., Thiel, K., Schiffels, P., Landwehr, J.,... Hill, J.R. (2017). Molecular Modeling of Microporous Structures of Carbide-Derived Carbon-Based Supercapacitors. Journal of Physical Chemistry C, 121(13), 7221-7231. https://doi.org/10.1021/acs.jpcc.6b12774

MLA:

Schweizer, Sabine, et al. "Molecular Modeling of Microporous Structures of Carbide-Derived Carbon-Based Supercapacitors." Journal of Physical Chemistry C 121.13 (2017): 7221-7231.

BibTeX: Download