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Nanocrystalline tetragonal Li 2 ZrO 3 was prepared by a novel soft-chemistry route, resulting in powders with good properties for CO 2 capture at high temperatures. The CO 2 capture and regeneration properties of the material were investigated by a tapered element oscillating microbalance (TEOM) in a wide range of temperatures and partial pressures of CO 2 . The nanocrystalline tetragonal Li 2 ZrO 3 has superior CO 2 capture and regeneration properties compared to monoclinic Li 2 ZrO 3 prepared by solid-state synthesis. Moreover, the regeneration could be performed at a lower temperature, and a high stability of the CO 2 capture/regeneration capacity was observed. The nanocrystalline tetragonal Li 2 ZrO 3 opens new opportunities for the application of solid acceptors in CO 2 capture in both post-and precombustion processes in power generation.

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Molecular dynamics simulations have been performed with two reactive force fields to investigate the structure of a Pt 100 cluster adsorbed on the three distinct sides of a carbon platelet. A revised Reax force field for the carbon-platinum system is presented. In the simulations, carbon platelet edges both with and without hydrogen termination have been studied. It is found that the initial mismatch between the atomic structure of the platelet egde and the adsorbed face of the Pt 100 cluster leads to a desorption of a few platinum atoms from the cluster and the subsequent restructuring of the cluster. Consequently, the average Pt-Pt bond length is enlarged in agreement with experimental results. This change in the bond length is supposed to play an important role in the enhancement of the catalytic activity, which is demonstrated by studying the changes in the bond order of the platinum atoms. We found an overall shift to lower values as well as a loss of the well-defined peak structure in the bond-order distribution.