Synthesis, characterization, and computation of catalysts at the Center for Atomic-Level Catalyst Design

J. J. Spivey, K. Sai Krishna, C. S. S. R. Kumar, K. M. Dooley, J. C. Flake, L. H. Haber , Y. Xu, M. J. Janik, S. B. Sinnott , Y.-T. Cheng, T. Liang, D. S. Sholl, T. A. Manz , U. Diebold, G. S. Parkinson, D. A. Bruce, P. de Jongh

Institut für Angewandte Physik, Technische Universität Wien, 1040 Wien, Austria

J. Phys. Chem. C 118 (2014) 20043-20069

Energy Frontier Research Centers have been developed by the Department of Energy to accelerate research synergism among experimental and theoretical scientists in catalysis. The overall goal is to advance tools of synthesis, characterization, and computation of solid catalysts to design and predict catalytic properties at the atomic level. The Center for Atomic-Level Catalyst Design (CALC-D) has the goal of significantly advancing: (a) the tools of materials synthesis, allowing catalysts identified by computation to be prepared with atomic-level precision, (b) characterization methods such as advanced spectroscopy to understand surface structures of the working catalyst unambiguously, and (c) the ability of computational catalysis to accurately model reactions at working conditions.

Corresponding author: James J. Spivey. Reprints also available from Ulrike Diebold (diebold at iap_tuwien_ac_at).

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