In silico screening of carbon-capture materials

Journal Article · Sun May 27 00:00:00 EDT 2012 · Nature Materials

DOI:https://doi.org/10.1038/NMAT3336· OSTI ID:1211216

Lin, LC; Berger, AH; Martin, RL; Kim, J; Swisher, JA; Jariwala, K; Rycroft, CH; Bhown, AS; Deem, MW; Haranczyk, M; Smit, B

One of the main bottlenecks to deploying large-scale carbon dioxide capture and storage (CCS) in power plants is the energy required to separate the CO2 from flue gas. For example, near-term CCS technology applied to coal-fired power plants is projected to reduce the net output of the plant by some 30% and to increase the cost of electricity by 60-80%. Developing capture materials and processes that reduce the parasitic energy imposed by CCS is therefore an important area of research. We have developed a computational approach to rank adsorbents for their performance in CCS. Using this analysis, we have screened hundreds of thousands of zeolite and zeolitic imidazolate framework structures and identified many different structures that have the potential to reduce the parasitic energy of CCS by 30-40% compared with near-term technologies.

• Sponsoring Organization: USDOE Advanced Research Projects Agency - Energy (ARPA-E)
• OSTI ID: 1211216
• Journal Information: Nature Materials, Journal Name: Nature Materials Journal Issue: 7 Vol. 11; ISSN 1476-1122
• Country of Publication: United States
• Language: English