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Wet Chemical Synthesis of Atomically Precise Nanocatalysts

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Control of Structures on Complex Catalyst Supports

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Electrocatalytic Reduction of CO2

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Activation of CO on Metal Clusters

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Nano-structured Catalysts for CO Activation

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Modeling and Synthesis of Rare Earth Oxides

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Control of Structures on Complex Catalyst Supports
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Ulrike Diebold Wayne Goodman Richard Kurtz Ward Plummer David Sholl Phil Sprunger Ye Xu

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PI names & Affiliations:

  • Ulrike Diebold - Coordinator (TU-Vienna),
  • Wayne Goodman (Texas A&M),
  • Richard Kurtz (LSU),
  • Ward Plummer (LSU),
  • David Sholl (Ga.Tech),
  • Phil Sprunger (LSU),
  • Ye Xu (ORNL).
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Objective: To extend the capabilities of existing spectroscopic and computational methods to characterize and understand the properties of well-defined graphene and Fe3O4surfaces that are used as supports for forming atomically precise, catalytically active metal clusters.

Approach: This project has the goal of advancing computational, spectroscopic, and materials synthesis using supported metal clusters on well-defined surfaces. CO oxidation and water splitting are carried out at atomic scales to allow the observed processes to be modeled computationally. This project team combines expertise in quantum chemistry calculations using DFT and coarse-graining approaches based on Monte Carlo simulations to describe the structure and properties of complex materials at the atomic level, and to connect these local properties to the observable catalytic properties.

                                       

Phase diagram of surface terminations of the Fe3O4(001) surface

Publications & Presentations:

1. T. A. Manz and D. S. Sholl "Methods for computing accurate atomic spin moments for collinear and noncollinear magnetism in periodic and nonperiodic materials", J. Chem. Theory Comput., 6 (2011).

2. G.S. Parkinson, Z. Novotny, P. Jacobson, M. Schmid, U. Diebold, "Room temperature water splitting at the surface of magnetite", J American Chem Soc, 133 , 32, 12650-12655 (2011).

3. G.S. Parkinson, Z. Novotny, P. Jacobson, M. Schmid, and U. Diebold, "A Metastable Fe(A) termination at the Fe3O4(001) surface", Surface Science, 605, L42-45 (2011).

4. Y. Xu, L. Semidey-Flecha, L. Liu, Z. Zhou, D. W. Goodman, "Exploring the structure and chemical activity of 2-D gold islands on graphene moiré/Ru(0001)", Faraday Disc, 152, 267-276 (2011).

5. L. Liu, Z. Zhou, Q. Guo, Z. Yan, Y. Yao, and D. W. Goodman, "The 2-D growth of gold on single-layer graphene/Ru(0001): Enhancement of CO adsorption", Surf. Sci., 605, L47-L50 (2011).

6. T. A. Manz and D. S. Sholl, "Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic systems", J. Chem. Theory Comput., 6, 2455-2468 (2010).

7. G.S. Parkinson, U. Diebold, J. Tang, L. Malkinski, "Tailoring the interface properties of magnetite for spintronics", Chapter in Magnetic Materials, Intech 2012 (accepted).

8. 15. Z.J. Wang, S. Skiles, F. Yang, Z. Yan and D. W. Goodman, "Particle size effects in Fischer-Tropsch synthesis by cobalt", Catal. Today, (accepted).

9. T. Watanabe, T. A. Manz, and D. S. Sholl, "Accurate treatment of electrostatics during molecular adsorption in nanoporous crystals without assigning point charges to framework atoms", Journal of Physical Chemistry C, 115(11), 4824-4836 (2011).

10. Z. Zhou, F. Gao and D. W. Goodman, "Deposition of metal clusters on single-layer graphene/Ru(0001): Factors that govern cluster growth", Surface Science, 604, L31-L38 (2010).

11. U. Diebold, "Adsorbate-driven metallization of the Fe3O4(100) surface", Telluride Workshop, Tellurade, CO, July 2010.

12. U. Diebold, CECAM Workshop "Understanding structure and functions of reducible oxide systems-a challenge for theory and experiment", Zaragoza (Spain), June 2011.

13. 11. D.W. Goodman, L. Liu, Z. Zhou, F. Gao, L. Semidey-Flecha, Y. Xu, D. Teng, D. Sholl, P. Sprunger, W. Plummer, "Exploring graphene moiré-supported clusters as a new catalytic material platform," EFRC Summit and Forum, Washington, May 2011.

14. L. Liu, Y. Xu, Z. Zhou, Q. Guo, Z. Yan, Y. Yao, L. Semidey-Flecha, & D.W. Goodman " Experimental and Computational Studies of the Structure and Chemical Activity of 2-D Gold Islands on Single-layer Graphene/Ru(0001)" ACS Nat'l Mtg, Denver, Sept 2011.

15.L. Liu, Y. Xu, Z. Zhou, Q. Guo, Z. Yan, Y. Yao, L. Semidey-Flecha, and D.W. Goodman "Experimental and Computational Studies of the Structure and Chemical Activity of 2-D Gold Islands on Single-layer Graphene/Ru(0001)" Int'l Symposium on Clusters & Nanostructures, Richmond, VA, Nov 2011.

16. L. Liu, Y. Xu, Z. Zhou, Q. Guo, Z. Yan, Y. Yao, L. Semidey-Flecha, & D.W. Goodman "Experimental and Computational Studies of the Structure and Chemical Activity of 2-D Gold Islands on Single-layer Graphene/Ru(0001)" AVS 58th International Symposium, Nashville, Oct 2011.

17. L. Liu, Y. Xu, Z. Zhou, Q. Guo, Z. Yan, Y. Yao, L. Semidey-Flecha, & D.W. Goodman "Experimental and Computational Studies of the Structure and Chemical Activity of 2-D Gold Islands on Single-layer Graphene/Ru(0001)" Chem Sci Div Oak Ridge Nat'l Lab, Nov, 2011.

18. L. Liu, Y. Xu, Z. Zhou, Q. Guo, Z. Yan, Y. Yao, L. Semidey-Flecha, & D.W. Goodman "The structure and chemical activity of 2-D gold islands on single-layer graphene/Ru(0001)" MRS Spring Meeting, San Francisco, April 2012.

19. T.A. Manz and D.S. Sholl, "Chemically meaningful net atomic charges and atomic multipole moments that reproduce the electrostatic potential in periodic and nonperiodic materials," 240th ACS National Meeting & Exposition, Boston, MA, Aug 2010.

20. T.A. Manz and D.S. Sholl, "Density Functional Theory Study of Defects in Magnetite," 240th ACS National Meeting & Exposition, Boston, MA, Aug 2010.

21. T.A. Manz & D.S. Sholl, "Improved Methods for Assigning Point Charges, Bond Orders, and Magnetic Moments in Complex Materials", AICHE Ann Meeting, Minn, MN, Oct 2011.

22. Z. Novotny, G.S. Parkinson, P. Jacobson, M. Schmid, U. Diebold, "A Metastable Fe Termination of the Fe3O4(001) Surface", 28th Eur Conf on Surface Science (ECOSS-28), Wroclaw, PO, Aug 2011.

23. Z. Novotny, G.S. Parkinson, Z. Edes, M. Schmid, and U. Diebold, "Fe Rich Terminations and the Role of Subsurface Charge Order at the Fe3O4(001) Surface", 76th Annual Meeting of the DPG and DPG Spring Meeting; Berlin, Germany, 2012.

24. Z. Novotny, G. S. Parkinson, P. Sprunger, T. Manz, M. Schmid, D. S. Sholl, W. Plummer, and U. Diebold "Surface Terminations of Fe3O4(001)", Symposium on Surface Science, St.Christoph/Arlberg, Austria, Mar 2012.

25. G. Parkinson, Z. Novotný, M. Schmid, and U. Diebold, "Adsorbate induced Half-Metallicity at the Fe3O4(001) Surface", COST workshop, Graz, Austria, April 2010.

26. G. S. Parkinson, N. Mulakaluri, Z. Novotny, Y. Losovyj, P. Jacobson, R. Pentcheva, and U. Diebold, "Adsorbate Induced Half-Metallicity at the Fe3O4(001) Surface", European Conference on Surface Crystallography and Dynamics, Reading Univ, UK, Sept 2010.

27. G.S. Parkinson, Z. Novotny, N. Mulakaluri, P. Jacobson, R. Pentcheva, M. Schmid, and U. Diebold, "A Metastable Fe Termination of the Fe3O4(001) Surface", 18th Interdisciplinary Surface Sci Conf, Warwick, UK, Apr 2011.

28. G. S. Parkinson, Z. Novotny, P. Jacobson, M. Schmid, U. Diebold, "Room Temperature Water Splitting at the Surface of Magnetite", 28th European Conference on Surface Science (ECOSS-28), Wroclaw, Poland, Aug 2011.

29. G.S. Parkinson, Z. Novotny, P. Jacobson, T. Manz, D.S. Sholl, F.N. Womack, P.T. Sprunger, & U. Diebold, "Surface Reactivity of Iron Oxide", EFRC Summit & Forum, DC, May 2011.

30. G. Parkinson, "Surface Science Studies of Fe3O4(001)", University of Munich, Nov, 2011.

31. G. S. Parkinson, Z. Novotny, P. Jacobson, M. Schmid, U. Diebold, "Structural, Electronic and Adsorption Properties of the Fe3O4(001) surface", invited talk – ACS, San Diego, CA, Mar 2012.

32. G. S. Parkinson, Z. Novotny, P. Jacobson, T.A. Manz, D.S. Sholl, M. Schmid, U. Diebold, "Room Temperature Wather Splitting at the Surface of Magnetite", invited talk - SPIE Optics and Photonics, San Diego, CA, Aug 2012.

33. M. Patterson, O. Kizilkaya, R.L Kurtz, P.T. Sprunger, "Ag/Al2O3/FeAl(110): Electronic structure and NO2 adsorption", APS, Dallas, TX, Mar 2011

34. W. Plummer, "Materials for the 21st Century: A Revolutionary--Not an Evolutionary Approach", Public Lecture Lafayette, LA, Nov. 2011.

35. W. Plummer, "Materials for the 21st Century: A Revolutionary--Not an Evolutionary Approach", Dean's Circle, LSU Foundation, Oct 2009.

36. W. Plummer, "Materials for the 21st Century: A Revolutionary--Not an Evolutionary Approach", Jefferson Lab Colloquium, Mar 2010.

37. W. Plummer, "Materials for the 21st Century: A Revolutionary--Not an Evolutionary Approach", Peking University, China, Sept 2010.

38. L. Semidey-Flecha, Z. Zhou, F. Gao, D. Teng, Y. Xu, D. Sholl, D. W. Goodman, "Adsorption and nucleation of metal clusters on Ru-supported graphene: A combined experimental and theoretical investigation", 241st ACS National Meeting, Anaheim, CA, Mar 2011.

39. L. Semidey-Flecha, Z. Zhou, F. Gao, D. Teng, Y. Xu, D. Sholl, D. W. Goodman, "Nucleation and adsorption of metal clusters on metal-supported graphene: An experimental and theoretical investigation", MRS Fall Meeting, Boston, MA, Dec 2010.

40. D. Teng, L. Semidey-Flecha, D. Sholl, Y. Xu, "Computational studies on adsorption and diffusion of transition metal atoms on graphene and graphene/Ru(0001)", 241st ACS National Meeting, Anaheim, CA, Mar 2011.

41. T. Watanabe, T.A. Manz, and D.S. Sholl, "Accurate treatment of electrostatics using density functional theory in metal-organic frameworks," 241st ACS Nat'l Mtg & Expo, CA, Mar 2011.

42. Y. Xu, "Exploring the structure and chemical activity of 2-D gold islands on graphene moiré/Ru(0001)," D.W. Goodman, Y. Xu, L. Semidey-Flecha, L. Liu, Z. Zhou, invited talk, Faraday Discussion 152: Gold, Cardiff University, July 2011.

43. U. Diebold, "Surfaces and the Nanoworld: Watching with the Scanning Tunneling Microscope, and Understanding with Density Functional Theory" Finnish Physics Society's Physics Days, Helsinki, FI, Mar 2011. 44. U. Diebold, Keynote speaker, "Surface Structure and Adsorption at the Magnetite Fe3O4(001) Surface" Joint Annual Meeting of Swiss and Austrian Physics Society, Lausanne, CH, June 2011.

45. U. Diebold, "The Surface Science of Metal Oxides - Recent Progress, Current Challenges, and Future Directions" 28th European Conf. on Surface Science, Wroclaw, PL, Aug 2011.

46. Y. Xu, L. Semidey-Flecha, L. Liu, Z. Zhou, D. W. Goodman, "Exploring the structure and chemical activity of 2-D gold islands on graphene moiré/Ru(0001)", Faraday Disc, 152, 267-276 (2011).

47. B.R. Lewandowski, K.L. Lusker, Z.M. LeJeune, D.A. Lytle, P. Zhou, P.T. Sprunger, J. C. Garno, "Impact of pH, dissolved inorganic carbon, and polyphosphates for the initial dtages of water corrosion of copper surfaces investigated by AFM and NEXAFS", CheM, 1, 16-26 (2011).

48. G.S. Parkinson, U. Diebold, J. Tang, L. Malkinski, "Tailoring the interface properties of magnetite for spintronics", Chapter in Magnetic Materials, Intech 2012 (accepted).

49. L. Kong, "Substrate induced charge transfer in graphene overlayers," L. Kong, N. Wu, J. Kelber, P. Braunstein, B. Doudin, L. Routaboule, K. Katsiev, Y. Losovyj, Z. Zhou, E. Vescovo, Li Liu, P. Dowben, D. W. Goodman, invited talk and poster, Techcon, Austin, Sept 2011.

50. F. Womack, R. Singh, Y. Losovyi, O. Kizilkaya, R.L. Kurtz, P.T. Sprunger, "Electronic, Chemical, and Morphological Structure of Ag Nanoclusters grown on FeOx/Cu(100)", AVS, Albuquerque, NM, Oct 2010.

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