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
Methanol synthesis from CO2 hydrogenation over a Pd4/In2O3 model catalyst: A combined DFT and kinetic study
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
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
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
DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface
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
Silicate Carbonation in Supercritical CO2 Containing Dissolved H2O: An in situ High Pressure X-Ray Diffraction and Infrared Spectroscopy Study
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
Brucite [Mg(OH2)] carbonation in wet supercritical CO2: An in situ high pressure X-ray diffraction study
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
Raman spectrum of supercritical C18O2and re-evaluation of the Fermi resonance
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