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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

Team

Principal Investigator

Vassiliki-Alexandra Glezakou
Institution
Pacific Northwest National Laboratory

Team Members

David Cantu Cantu
Institution
Pacific Northwest National Laboratory

Malsoon Lee
Institution
Pacific Northwest National Laboratory

Yanggang Wang
Institution
Pacific Northwest National Laboratory

Yeohoon Yoon
Institution
Pacific Northwest National Laboratory

Nikita Matsunaga
Institution
Long Island University

Guowen Peng
Institution
University of Wisconsin, Madison

Roger Rousseau
Institution
Pacific Northwest National Laboratory

Donghai Mei
Institution
Tiangong University

Bernard McGrail
Institution
Pacific Northwest National Laboratory

Charles Windisch
Institution
Pacific Northwest National Laboratory

Herbert Schaef
Institution
Pacific Northwest National Laboratory

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