Computational investigation on CO₂ adsorption in titanium carbide-derived carbons with residual titanium

Journal Article · Tue Oct 18 00:00:00 EDT 2016 · Carbon

DOI:https://doi.org/10.1016/j.carbon.2016.10.037· OSTI ID:1388783

Zhang, Difan ^[1]; Dutzer, Michael R. ^[2]; Liang, Tao ^[3]; Fonseca, Alexandre F. ^[4]; Wu, Ying ^[5]; Walton, Krista S. ^[2]; Sholl, David S. ^[2]; Farmahini, Amir H. ^[6]; Bhatia, Suresh K. ^[6]; Sinnott, Susan B.  ^[3]

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1. Univ. of Florida, Gainesville, FL (United States); Pennsylvania State Univ., University Park, PA (United States)
2. Georgia Inst. of Technology, Atlanta, GA (United States)
3. Pennsylvania State Univ., University Park, PA (United States)
4. Univ. of Campinas (UNICAMP), Sao Paulo (Brazil)
5. Georgia Inst. of Technology, Atlanta, GA (United States); South China Univ. of Technology (SCUT), Guangzhou (China)
6. Univ. of Queensland, Brisbane, QLD (Australia)

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.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME); Georgia Institute of Technology, Atlanta, GA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES); Brazilian National Council for Scientific and Technological Development (CNPq)
• Grant/Contract Number: SC0012577; 302750/2015-0
• OSTI ID: 1388783
• Alternate ID(s): OSTI ID: 1399035
• Journal Information: Carbon, Vol. 111, Issue C; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; ISSN 0008-6223
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
catalysis (heterogeneous)
defects
membrane
carbon capture
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)
synthesis (scalable processing)