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

doi:10.1021/jp502556u

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 journal › Article › peer-review

19 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 language	English (US)
Pages (from-to)	20043-20069
Number of pages	27
Journal	Journal of Physical Chemistry C
Volume	118
Issue number	35
DOIs	https://doi.org/10.1021/jp502556u
State	Published - Sep 4 2014

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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Spivey, J. J., Krishna, K. S., Kumar, C. S. S. R., Dooley, K. M., Flake, J. C., Haber, L. H., Xu, Y., Janik, M. J., Sinnott, S. B., Cheng, Y. T., Liang, T., Sholl, D. S., Manz, T. A., Diebold, U., Parkinson, G. S., Bruce, D. A., & De Jongh, P. (2014). Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design. Journal of Physical Chemistry C, 118(35), 20043-20069. https://doi.org/10.1021/jp502556u

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

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.",

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

note = "Publisher Copyright: {\textcopyright} 2014 American Chemical Society.",

year = "2014",

month = sep,

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doi = "10.1021/jp502556u",

language = "English (US)",

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Spivey, JJ, Krishna, KS, Kumar, CSSR, Dooley, KM, Flake, JC, Haber, LH, Xu, Y, Janik, MJ , Sinnott, SB, Cheng, YT, Liang, T, Sholl, DS, Manz, TA, Diebold, U, Parkinson, GS, Bruce, DA & De Jongh, P 2014, 'Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design', Journal of Physical Chemistry C, vol. 118, no. 35, pp. 20043-20069. https://doi.org/10.1021/jp502556u

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AU - Spivey, James J.

AU - Krishna, Katla Sai

AU - Kumar, Challa S.S.R.

AU - Dooley, Kerry M.

AU - Flake, John C.

AU - Haber, Louis H.

AU - Xu, Ye

AU - Janik, Michael J.

AU - Sinnott, Susan B.

AU - Cheng, Yu Ting

AU - Liang, Tao

AU - Sholl, David S.

AU - Manz, Thomas A.

AU - Diebold, Ulrike

AU - Parkinson, Gareth S.

AU - Bruce, David A.

AU - De Jongh, Petra

PY - 2014/9/4

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N2 - 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.

AB - 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.

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

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