(6ak) Catalysts for Emission Control and Energy Conversion: Computational Study Based on DFT Calculations
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Meet the Faculty Candidate Poster Session – Sponsored by the Education Division
Sunday, November 13, 2016 - 1:00pm-3:30pm
Catalysts for emission control and energy conversion
- Emission control: Metal-exchanged zeolite for NOx reduction; "single-atom" catalyst for CO oxidation
- Energy conversion: bimetallic catalyst for biomass conversion; photocatalyst for using solar energy; "single-atom" catalyst for fuel cell
(1) Computational K-edge X-ray absorption near edge structure (XANES) and X-ray emission spectroscopy (XES) studies on properties of Cu ions in Cu-SSZ-13 and Cu-SAPO-34, collaborating with experimental results;
(2) Characterized NO chemisorption on the catalyst of Cu/SSZ-13 by comparing computational and experimental infrared (IR) spectra;
(3) Characterized benzene adsorption on Pt step surface by integrating computational and experimental X-ray photoelectron spectroscopy (XPS);
(4) Discovered the accurate model of "29"-structure Cu oxide by performing computational scanning tunneling microscope (STM), and comparing with experimental STM;
(5) Innovatively created another single-atom catalyst of Pt/TiN suitable for reactions in proton exchange membrane fuel cells;
(6) Through a method of surface modification, to functionalize silicon namowires as photocatalysts for water splitting by using solar energy;
(7) Investigated effect of electric field and strain field on properties of silicon nanowires, such as band structure and band gap.
Theoretical surface and interface science
Reaction at solid surface
Zhang, R.; Szanyi, J.; Gao, F.; and McEwen, J.-S. â??The Interaction of Reactants, Intermediates and Products with Cu Ions in Cu-SSZ-13 NH3 SCR Catalysts: An Energetic and ab initio X-ray Absorption Modeling Studyâ?, Catal. Sci. Technol., 6 (15), 5812-5829 (2016)
Therrien, A.J.; Zhang, R.; Lucci, F.R.; Marcinkowski, M.D.; Hensley, A.J.; McEwen, J.-S.; and Sykes, E.C.H., â??Structurally Accurate Model for the "29"-structure of CuxO/Cu(111): A DFT and STM Studyâ?, J. Phys. Chem. C, 120 (20), 10879-10886 (2016)
Zhang, R.; McEwen, J.-S.; KollÃ¡r, M.; Gao, F.; Wang, Y.; Szanyi, J.; and Peden, C. â??NO Chemisorption on Cu/SSZ-13: A Comparative Study from Infrared Spectroscopy and DFT Calculationsâ?, ACS Catal., 4 (11), 4093-4105 (2014)
Hensley, A.J.; Hong, Y.; Zhang, R.; Zhang, H.; Sun, J.; Wang, Y.; and McEwen, J.-S., â??Enhanced Fe2O3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactionsâ?, ACS Catal., 4 (10), 3381-3392 (2014)
Zhang, R.; Hensley, A.J.; McEwen, J.-S.; Wickert, S.; Darlatt, E.; Fischer, K.; Schoppke, M.; Denecke, R.; Streber, R.; Lorenz, M.; Papp, C.; and Steinruck, H.-P., â??Integrated X-ray Photoelectron Spectroscopy and DFT Characterization of Benzene Adsorption on Pt(111), Pt(355) and Pt(322) Surfacesâ?, Phys. Chem. Chem. Phys., 15 (47), 20662-20671 (2013)
Zhang, R.; Lee, T.H.; Yu, B.D.; Stampfl, C.; and Soon, A., â??The Role of Non-conventional Supports for Single-atom Platinum-Based Catalysts in Fuel cell Technologyâ?, Phys. Chem. Chem. Phys., 14 (48), 16552-16557 (2012)
Zhang, R.; Liu, X.M.; Wen, Z.; and Jiang, Q., â??Prediction of Silicon Nanowires as Photocatalysts for Water Splitting: Band Structure Calculated Using Density Functional Theoryâ?, J. Phys. Chem. C, 115 (8), 3425-3428 (2011)
Ao, Z.M.; Jiang, Q.; Zhang, R.; Tan, T.T.; and Li, S., â??Al Doped Graphene: A Promising Material for Hydrogen Storage at Room Temperatureâ?, J. Appl. Phys., 105 (7), 074307 (1-6) (2009)
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