Integrating process design and materials genomics for energy efficient adsorption-based capture technologies

Separations use as much as 15% of our energy consumption; the future of our planet may depend on the efficiency atwhich we capture CO , currently one of the boldest separation research areas. Recent developments in syntheticchemistry allow us to synthesize millions of different nanoporous crystalline materials. For instance, by combining ametal node with an organic linker, one can synthesize a nearly infinite number of metal organic frameworks(MOFs). However, designing and constructing tailor-made materials for specific applications is one of the key researchchallenges that still remains to be addressed. In other words, a systematic approach on how to select from such alarge number of materials, the ones that are optimal for a given carbon-capture process, is still lacking. In this work, we integrate recent developments in Material Science and Materials Genomics, in which we generate insilico millions of candidate materials for CO capture, with process design and techno-economic and environmentalanalyses. The lack of such integration has been identified as one of the key bottlenecks that limit the prospect of novelmaterials for carbon capture technologies to reach the market. This study is carried out within the framework of the PrISMa project ( http://www.act-ccs.eu/prisma ), which is an international effort that aims to accelerate the transition ofenergy and industrial sectors to a low-carbon economy by developing a technology platform to tailor-make cost-efficientcarbon capture solutions for a range of different CO sources and CO use/destinations.Our aimed technology platformwill allow us to tailor-make carbon capture solutions in terms of an effective carbon price (ECP) that makes a particularprocess economically viable. To achieve that, we integrate materials and process design, supported by computationalmaterials genomic approaches, machine-learning, high-throughput material synthesis and characterization, device-performance testing, value chain analysis and systematic process design. Through this integration, we aim to change the paradigm on how novel materials are developed for chemicalengineering applications. Some recent results from the PrISMa collaboration involved the design of a metal organicframework that can capture CO in wet flue gasses (see Figure 1). As a similar approach can be developed for otherseparations, we expect the impact of this work in terms of the potential to decrease the time to market for novelmaterials to go beyond carbon capture applications.