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Fossil fuels currently provide 85% of the world's energy needs, with the majority coming from coal, due to its low cost, wide availability, and high energy content. The extensive use of coalfired power assumes that the resulting CO{sub 2} emissions can be vented to the atmosphere. However, exponentially increasing atmospheric CO{sub 2} levels have brought this assumption under critical review. Over the last decade, this discussion has evolved from whether exponentially increasing anthropogenic CO{sub 2} emissions will adversely affect the global environment, to the timing and magnitude of their impact. A variety of sequestration technologies are being explored to mitigate CO{sub 2} emissions. These technologies must be both environmentally benign and economically viable. Mineral carbonation is an attractive candidate technology as it disposes of CO{sub 2} as geologically stable, environmentally benign mineral carbonates, clearly satisfying the first criteria. The primary challenge for mineral carbonation is cost-competitive process development. CO{sub 2} mineral sequestration--the conversion of stationary-source CO{sub 2} emissions into mineral carbonates (e.g., magnesium and calcium carbonate, MgCO{sub 3} and CaCO{sub 3})--has recently emerged as one of the most promising sequestration options, providing permanent CO{sub 2} disposal, rather than storage. In this approach a magnesium-bearing feedstock mineral (typically serpentine or olivine; available in vast quantities globally) is specially processed and allowed to react with CO{sub 2} under controlled conditions. This produces a mineral carbonate which (i) is environmentally benign, (ii) already exists in nature in quantities far exceeding those that could result from carbonating the world's known fossil fuel reserves, and (iii) is stable on a geological time scale. Minimizing the process cost via optimization of the reaction rate and degree of completion is the remaining challenge. As members of the DOE/NETL managed National Mineral Sequestration Working Group we have already significantly improved our understanding of mineral carbonation. Group members at the Albany Research Center have recently shown that carbonation of olivine and serpentine, which naturally occurs over geological time (i.e., 100,000s of years), can be accelerated to near completion in hours. Further process refinement will require a synergetic science/engineering approach that emphasizes simultaneous investigation of both thermodynamic processes and the detailed microscopic, atomic-level mechanisms that govern carbonation kinetics. Our previously funded Phase I Innovative Concepts project demonstrated the value of advanced quantum-mechanical modeling as a complementary tool in bridging important gaps in our understanding of the atomic/molecular structure and reaction mechanisms that govern CO{sub 2} mineral sequestration reaction processes for the model Mg-rich lamellar hydroxide feedstock material Mg(OH){sub 2}. In the present simulation project, improved techniques and more efficient computational schemes have allowed us to expand and augment these capabilities and explore more complex Mg-rich, lamellar hydroxide-based feedstock materials, including the serpentine-based minerals. These feedstock materials are being actively investigated due to their wide availability, and low-cost CO{sub 2} mineral sequestration potential. Cutting-edge first principles quantum chemical, computational solid-state and materials simulation methodology studies proposed herein, have been strategically integrated with our new DOE supported (ASU-Argonne National Laboratory) project to investigate the mechanisms that govern mineral feedstock heat-treatment and aqueous/fluid-phase serpentine mineral carbonation in situ. This unified, synergetic theoretical and experimental approach will provide a deeper understanding of the key reaction mechanisms than either individual approach can alone. Ab initio techniques will also significantly advance our understanding of atomic-level processes at the solid/solution interface by elucidating the origin of vibrational, electronic, x-ray and electron energy loss spectra observed experimentally

ENHANCING THE ATOMIC-LEVEL UNDERSTANDING OF CO2 MINERAL SEQUESTRATION MECHANISMS VIA ADVANCED COMPUTATIONAL MODELING