Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design

James J. Spivey, Katla Sai Krishna, Challa S.S.R. Kumar, Kerry M. Dooley, John C. Flake, Louis H. Haber, Ye Xu, Michael J. Janik, Susan B. Sinnott, Yu Ting Cheng, Tao Liang, David S. Sholl, Thomas A. Manz, Ulrike Diebold, Gareth S. Parkinson, David A. Bruce, Petra De Jongh

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)20043-20069
Number of pages27
JournalJournal of Physical Chemistry C
Volume118
Issue number35
DOIs
StatePublished - Sep 4 2014

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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