In silico screening of carbon-capture materials

• Published in: Nature materials Vol. 11; no. 7; pp. 633 - 641
• Main Authors: Lin, Li-Chiang, Berger, Adam H., Martin, Richard L., Kim, Jihan, Swisher, Joseph A., Jariwala, Kuldeep, Rycroft, Chris H., Bhown, Abhoyjit S., Deem, Michael W., Haranczyk, Maciej, Smit, Berend
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 27.05.2012; Nature Publishing Group
• Subjects: 639/301/1034/1037; 639/301/299/1013; Adsorbents; Adsorption; Biomaterials; Carbon capture and storage; Carbon dioxide; Carbon Dioxide - chemistry; Carbon Dioxide - isolation & purification; Carbon sequestration; Chemistry and Materials Science; Coal-fired power plants; Computational mathematics; Condensed Matter Physics; Electric power generation; Electric power plants; Electricity; Energy; Energy use; Flue gas; Flues; Imidazoles - chemistry; Informatics; Materials Science; Models, Molecular; Molecular Conformation; Nanotechnology; Optical and Electronic Materials; Power plants; Pressure; Screening; Silicon Dioxide - chemistry; Temperature; Zeolites; Zeolites - chemistry
• ISSN: 1476-1122; 1476-4660
• DOI: 10.1038/nmat3336

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 CO 2 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. Developing capture materials and processes that reduce the energy required to separate carbon dioxide from flue gas in power plants is an important area of research. A computational approach to rank adsorbents for their performance in carbon dioxide capture and storage is now proposed, which will enable hundreds of thousands of zeolitic structures to be screened.