Low-cost capture of CO2 could significantly reduce net CO2 emissions from stationary sources (coal-fired electric power plants are the greatest emitters) by as much as 90%. Innovative in situ X-ray and neutron scattering metrologies, sorbent property diagnostic tools and computational modeling will enable development of more efficient, multi-scale porous materials for capturing CO2. The materials-by-design approach taken to facilitate development of new CO2 sorbent materials can serve as a model for other materials genomics efforts supporting U.S. industry.
The project comprises three inter-related efforts: development of in situ structure determination methods, development of sorbent property diagnostic tools (under realistic conditions for carbon capture from flue gases), and development of a materials-by-design methodology in alignment with the Materials Genome Initiative for Global Competitiveness. Primary current areas of focus are:
- development of in situ chambers for neutron and X-ray studies of structural changes during mixed gas adsorption/desorption;
- installation of a suite of in situ property measurement instruments; and
- establishment and demonstration of a materials-by-design approach inspired by sorbent materials provided by the Department of Energy's National Energy Technology Laboratory (NETL) and other stakeholders.
The main neutron and X-ray techniques are single-crystal and powder diffraction for structure determination, small-angle scattering for powder morphology and following lattice spacing changes during gas sorption cycles, X-ray absorption spectroscopy for chemical sorption, and inelastic neutron scattering for physico-chemical sorption. Property measurements include: high pressure thermogravimetric analysis for direct measurement of CO2 sorption kinetics, thermal and chemical stability, and regeneration ability of sorbents; evolved gas analysis for simultaneous gas sorption measurements of gas mixtures under gas flow conditions; high pressure differential scanning calorimetry for thermodynamic analysis; and high-pressure Sieverts apparatus for volumetric measurements of CO2 sorption. Computer simulation methods include Monte Carlo and density functional theory calculations in support of the materials-by-design strategy.