Probing the Fundamental Interactions in Carbon Capture and Sequestration: A Combined Computational and Experimental Investigation
EMSL Project ID
39947
Abstract
The proposed work will investigate the fundamental interactions between sc-CO2 and metal/metal oxide or carbonate surfaces in the presence of other contaminants and metal impurities, in order to determine reactivity in non-aqueous environments. Such a study will provide valuable insights for processes intimately related to carbon storage and sequestration.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2010-10-01
End Date
2013-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Schaef HT, CF Windisch, Jr, BP McGrail, PF Martin, and KM Rosso. 2011. "Brucite [Mg(OH2)] Carbonation in Wet Supercritical CO2: An in situ High Pressure X-Ray Diffraction Study." Geochimica et Cosmochimica Acta 75(1):7458-7471. doi:10.1016/j.gca.2011.09.029
Schaef HT, QRS Miller, CJ Thompson, JS Loring, ME Bowden, BW Arey, BP McGrail, and KM Rosso. 2013. "Silicate Carbonation in Supercritical CO2 Containing Dissolved H2O: An in situ High Pressure X-Ray Diffraction Study." Abstract submitted to GHGT11, Kyoto, Japan. PNNL-SA-85671. Published in Silicate Carbonation in Supercritical CO2 Containing Dissolved H2O: An in situ High Pressure X-Ray Diffraction and Infrared Spectroscopy Study , vol. 37, pp. 5892-5896. doi:10.1016/j.egypro.2013.06.514
Wang Y, D Mei, J Li, and RJ Rousseau. 2013. "DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface." Journal of Physical Chemistry C 117(44):23082-23089. doi:10.1021/jp409953u
Wang Y, Y Yoon, VA Glezakou, J Li, and RJ Rousseau. 2013. "The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes: New Insights on The Catalytic Mechanism of CO Oxidation on Au/TiO2 from Ab Initio Molecular Dynamics." Journal of the American Chemical Society 135(29):10673-10683. doi:10.1021/ja402063v
Windisch CF, Jr, VA Glezakou, PF Martin, BP McGrail, and HT Schaef. 2012. "Raman Spectrum of Supercritical C18O2 and Re-Evaluation of the Fermi Resonance." Physical Chemistry Chemical Physics. PCCP 14(8):2560–2566. doi:10.1039/c1cp22349f
Ye J, C-j Liu, D Mei, and Q Ge. 2014. "Methanol synthesis from CO2 hydrogenation over a Pd4/In2O3 model catalyst: A combined DFT and kinetic study." Journal of Catalysis 317:44-53. doi:10.1016/j.jcat.2014.06.002