(6ak) Catalysts for Emission Control and Energy Conversion: Computational Study Based on DFT Calculations

Catalysts for emission control and energy conversion

• Emission control: Metal-exchanged zeolite for NO_x 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

Research Experiences:

(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.

Teaching Interests:

Theoretical surface and interface science

Reaction at solid surface

Selected Publications:

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 Cu_xO/Cu(111): A DFT and STM Studyâ?, J. Phys. Chem. C, 120 (20), 10879-10886 (2016)

Zhang, R.; McEwen, J.-S.; Kollár, 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)