Carbon Capture is the topic I started working on after I moved to Berkeley. Separating CO2 from flue gasses is an important topic, much more important than most people realize. Our addiction to fossil fuels has caused alarmingly high CO2 levels in the atmosphere. As it is very unlikely we will stop using fossil fuels in the coming years, Carbon Capture and storage is the only way to mitigate an even further increase in CO2 levels.
Our research focuses on using molecular simulations to find the optimal material for carbon capture. At present we focus on metal organic frameworks. These materials are ideal for molecular simulations. We know the crystal structure and one can envision many more materials than one can realistically synthesize. In addition, the chemistry in these materials is very different from what our intuition tells us. In short, much work exiting work to do.
A few highlights were our molecular simulations were able to give us a better understanding of the properties of materials that are of interest for carbon capture
- Which MOF is the best for Carbon Capture? With our molecular simulations we wanted to screen millions of materials to find the best for carbon capture, but before we could do this we needed a metric to compare two materials. Finding such a metric was not easy, but with some help from EPRI we found a good metric that allowed us to screen millions of zeoltes. In our Nature Materials article you see how the best zeolite looks like
- MTV-MOFs are MOFs synthesized with different linkers, but the conventional experimental methods do not allow us to tell the exact location of these linkers. In a Report in Science we describe how we could solve this issue of apportionement using a combined NMR and computational study.
- An example of how different the chemistry in some of the MOFs can be, we found out by looking at the adsorption of CO2 in MOF-74. This material has a so-called open metal site. In MOFs without such open metal sites the force fields in the literature predict the adsoprtion isotherms very well, but the same force fields are off by two orders of magnitude if there is an open metal site. With Laura Gagliardi’s group in Minessota we developed a method to derive force fields form quantum chemistry calculations. Our Nature Chemistry publication shows that this approach gives a good prediction of these isotherms.