Artículos de revistas
Computational Investigation On Co2 Adsorption In Titanium Carbide-derived Carbons With Residual Titanium
Registro en:
Carbon. Pergamon-elsevier Science Ltd , v. 111, p. 741 - 751, 2017.
0008-6223
1873-3891
WOS:000389555500082
10.1016/j.carbon.2016.10.037
Autor
Zhang
Difan; Dutzer
Michael R.; Liang
Tao; Fonseca
Alexandre F.; Wu
Ying; Walton
Krista S.; Sholl
David S.; Farmahini
Amir H.; Bhatia
Suresh K.; Sinnott
Susan B.
Institución
Resumen
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) We develop a new approach for modeling titanium carbide derived-carbon (TiC-CDC) systems with residual titanium by the generation of modified atomistic structures based on a silicon carbide derived carbon (SiC-CDC) model and the application of weighted combinations of these structures. In our approach, the original SiC-CDC structure is modified by (i) removing carbon, (ii) adding carbon and (iii) adding titanium. The new atomic scale carbide-derived carbon (CDC) structures are investigated using classical molecular dynamics simulations, and their pure CO2 adsorption isotherms are calculated using grand canonical Monte Carlo simulations. The system of TiC-CDC with residual titanium is modeled as weighted combinations of pure carbon CDC structures, CDC structures with titanium and a TiC crystalline structure. Our modeling is able to produce both structural properties and adsorption isotherms in accordance with experimental data. The fraction of different models in the systems successfully reflects the structural differences in various experimental TiC-CDC samples. The modeling also suggests that in partially etched TiC-CDC systems, the titanium that may be accessible to CO2 gas at the transitional interface may provide significant interaction sites for CO2 and may lead to more efficient overall gas adsorption. (C) 2016 Elsevier Ltd. All rights reserved. 111 741 751 UNCAGE-ME, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012577] Brazilian Agency CNPq [302750/2015-0] Sao Paulo Research Foundation (FAPESP) [2013/10036-2, 2016/00023-9] Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)