In the current talk we will use two examples to demonstrate the importance of using surface science studies to identify catalysts and electrocatalysts [1,2].  Our research approaches involve parallel efforts in density functional theory (DFT) calculations, surface science experiments on model systems, and synthesis and evaluation of supported catalysts under thermochemical or electrochemical conditions.  We will first use water electrolysis to demonstrate the feasibility of using monolayer Pt on transition metal carbides (TMC) to achieve the same activity as bulk Pt.  We will present DFT calculations of similar electronic and chemical properties between monolayer Pt/TMC and Pt, synthesis and characterization of model surfaces, and electrochemical evaluation of the activity and stability of Pt/TMC for water electrolysis [3-5]. In the second example we will use the conversion of biomass-derived oxygenates to illustrate the advantages of using bimetallic surfaces and catalysts.  Bimetallic catalysts often show unique activity and selectivity over their parent metals due to the electronic modification and strain effect [1,6,7].  We will present our results on the characterization of Ni/Pt bimetallic surfaces and catalysts under in-situ reaction conditions, further highlighting the importance of using the combined approaches of DFT calculations, surface science experiments, and reactor studies [8,9]. [1]  W. Yu, M.D. Porosoff and J.G. Chen, �Pt-based Bimetallic Catalysis:  From Model Surfaces to            Supported Catalysts�, Chemical Reviews, 112 (2012) 5780-5817.[2]  T.G. Kelly and J.G. Chen, �Metal Overlayer on Metal Carbide Substrate: Unique Bimetallic            Properties for Catalysis and Electrocatalysis�, Chemical Society Reviews, 41 (2012) 8021-8034.[3]  D.V. Esposito, S.T. Hunt, K.D. Dobson, B.E. McCandless, R.W. Birkmire and J.G. Chen, �Low-CostHydrogen Evolution Catalysts Based on Monolayer Platinum on Tungsten Monocarbide Substrates�, Angewandte Chemie International Edition, 49 (2010) 9859-9862[4]  D.V. Esposito, S.T. Hunt, Y.C. Kimmel and J.G. Chen, �A New Class of Electrocatalysts for        Hydrogen Production from Water Electrolysis: Metal Monolayers Supported on Low-Cost    Transition Metal Carbides�, Journal of the American Chemical Society, 134 (2012) 3025-3033. [5]  Y.C. Kimmel, L. Yang; T.G. Kelly, S.A. Rykov and J.G. Chen, �Theoretical Prediction andExperimental Verification of Low Loading of Platinum on Titanium Carbide as Low Cost and Stable Electrocatalysts�, Journal of Catalysis, 312 (2014) 216-220[6]  D.A. Hansgen, D.G. Vlachos and J.G. Chen, �Using First Principles to Predict Bimetallic Catalysts            for the Ammonia Decomposition Reaction�, Nature Chemistry, 2 (2010) 484-489.[7]  W. Sheng, A.P. Bivens, M. Myint, Z. Zhuang, R.V. Forest, Q. Fang, J.G. Chen and Y. Yan, � Non-precious Metal Electrocatalyst with High Activity for Hydrogen Oxidation Reaction in Alkaline Electrolytes�, Energy & Environmental Science, (2014)[8]  W. Yu, M.A. Barteau and J.G. Chen, �Glycolaldehyde as a Probe Molecule for Biomass-derivatives:Reaction of C-OH and C=O Functional Groups on Monolayer Ni Surfaces�, Journal of the American Chemical Society, 133 (2011) 20528-20535.[9]  M.D. Porosoff, W. Yu and J.G. Chen, �Challenges and Opportunities in Correlating Bimetallic ModelSurfaces and Supported Catalysts�, Journal of Catalysis, 308 (2013) 2-10.

Design of catalysts and electrocatalysts from surface science studies

248th National Meeting (2014)

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