(45a) Computational Carbon Capture

In this presentation we describe how computational techniques can be used to screen materials for carbon capture. Our starting point is the question how to define the optimal material. We introduce the concept of parasitic energy as a metric to compare different materials; the best material is the material that minimizes the loss of efficiency of a power plant. To compute this parasitic energy one need information on the mixture isotherms of the various components of flue gasses.¹

 We show how quantum chemical calculations can be used to predict the adsorption energies. In addition, we show how these calculations can be used to develop a force field that allows us to predict the adsorption properties.² We will apply these methods for materials for which experimental data is lacking, or for materials that have not yet been synthesized.

  ¹              L.-C. Lin, A. H. Berger, R. L. Martin, J. Kim, J. A. Swisher, K. Jariwala, C. H. Rycroft, A. S. Bhown, M. W. Deem, M. Haranczyk, and B. Smit, In silico screening of carbon-capture materials Nat Mater 11 (7), 633 (2012) http://dx.doi.org/10.1038/nmat3336

²              A. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi, Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks Nat Chem 4, 810 (2012) http://dx.doi.org/0.1038/NCHEM.1432