John Kitchin
Assistant Professor of Chemical Engineering

Office: Doherty Hall A207F
Phone: (412) 268-7803
Fax: (412) 268-7139
Email: jkitchin@andrew.cmu.edu
Secretary: Shannon Young
    Fax: (412) 268-7139
    Email: slyoung@andrew.cmu.edu

Biography
Research Interests
Highlights
Awards and Honors
Publications

Research Group Site
US-Korea Nanotechnology Forums

Biography

Professor John Kitchin received his BS in Chemistry from North Carolina State University in 1996. Working as a Chemist for Lord Corporation, he developed new magneto-rheological fluid formulations with enhanced stability. Returning to academics, he received an MS in Materials Science in 2002 and his PhD in Chemical Engineering in 2004, both from the University of Delaware. Prof. Kitchin then was a postdoctoral fellow at the Fritz Haber Institut der Max Planck Gesellschaft in 2004 - 2005. He joined Carnegie Mellon University as an Assistant Professor in 2006 and became a Resident Institute Fellow at the National Energy Technology Laboratory in 2007. In 2008 he became the leader of the carbon management thrust area for NETL.

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Research Interests

Professor Kitchin's research group focuses on energy and environmental applications of electrochemistry and in computational methods for studying chemical reactions at catalyst surfaces. He investigates CO2 capture and utilization, electrochemistry, fuel cells, and multiscale ab initio modeling of heterogeneous catalysis.

CO₂ Capture and Utilization
One way to minimize the impact of CO2 emissions from power generation by fossil fuel combustion is to capture the CO2 for eventual sequestration. We are investigating electrochemical membranes and other electrochemical processes as methods for capturing the CO2 from the exhaust gas in a power plant. These processes could be superior to existing methods due to their simplicity and use of less toxic materials. We are also investigating electrochemical strategies for capturing CO2 directly from the air and conversion of that CO2 to synthetic fuels such as methanol using renewable energy as part of a comprehensive carbon management plan.

Fuel Cells
We are developing new electrocatalysts for fuel cells that utilize alcohol fuels that can be produced renewably such as methanol and glycerin (a byproduct of biodiesel). We are developing synthesis methods to create high surface area core-shell electrocatalysts where the core is a relatively cheap metal and the shell is an active alloy electrocatalyst. We are also beginning a new project in solid oxide fuel cells to use vibrational spectroscopy to characterize molecular intermediates at the cathode where oxygen is reduced.

Interactions between Adsorbates on Catalyst Surfaces
Understanding how molecules interact with each other on catalyst surfaces and being able to accurately predict their behavior as a function of concentration on the surface is a major challenge. We are developing new methods that use quantum mechanical calculations to parameterize a simpler, faster method that can then be used to predict phase behavior quantitatively in statistical mechanical simulations. We are focusing on oxygen interactions on transition metal and alloy surfaces and are identifying correlations in the phase behavior of oxygen on different metal surfaces. These studies may help us understand the preliminary stages of metal oxidation. We are also interested in the phase behavior of sulfur on transition metal surfaces and how sulfur affects the reaction pathways in synfuel synthesis.

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Highlights of 2008

• Professor Kitchin assumed a leadership role in the Institute for Advanced Energy Solutions as the thrust area leader for the Carbon Management group.

• Professor Kitchin developed a new set of projects that emphasize innovation, sustainability and using engineering to solve grand challenge problems for the Unit Operations Laboratory course.

• Professor Kitchin was invited to give a talk on our work in computational catalysis at a meeting on grand challenges in the field.

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Awards and Honors

• Wimmer Faculty Fellow, CMU, 2008.

• Alexander von Humboldt Postdoctoral Research Fellow, 2004-2005.

• American Vacuum Society Russell & Sigurd Varian Award, 2003.

• National Science Foundation Graduate Research Fellowship, 2000.

• George W. Laird Fellowship, 2000.

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Publications

       Recent Publications

       Selected Publications

       Full Publications

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Recent Publications

J.R. Kitchin, K. Reuter, and M. Scheffler, Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres, Physical Review B, 2008. 77, 075437 (12 pages).

N. Inoglu and J.R. Kitchin, Atomistic thermodynamics study of the adsorption and the effects of water-gas shift reactants on Cu catalysts under reaction conditions. Journal of Catalysis, 2009. 261(2): p. 188-194.

S. D. Miller and J. R. Kitchin, Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects, accepted in Surface Science, doi:10.1016/j.susc.2009.01.021, January 2009.

Jeong Woo Han, John R. Kitchin, and David S. Sholl†, Step Decoration of Chiral Metal Surfaces, accepted in Journal of Chemical Physics, February 2009.

J. R. Kitchin, Correlations in coverage dependent atomic adsorption energies on Pd(111), Submitted to Physical Review B, February 2009.

S. D. Miller and J. R. Kitchin†, Uncertainty and Figure Selection for DFT based Cluster Expansions for Oxygen Adsorption on Au and Pt (111) Surfaces, Submitted to Molecular Simulation, December 2008.

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Selected Publications

"Trends in the electronic structure and chemical properties of metal-terminated close-packed early transition metal carbide surfaces", Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; and J. G. Chen, Catalysis Today 105(1) 66-73 (2005).

"Trends in the exchange current for hydrogen evolution", Nørskov, J. K. ; Bligaard, T.; Logadottir, A.; Kitchin, J. R.; Chen, J. G.; Pandelov, S.; and Stimming U., J. Electrochem. Soc. 152(3) (2005).

"The origin of the overpotential for oxygen reduction at a fuel cell cathode", Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T., J. Phys. Chem. B 108, 17886-17892 (2004).

"The role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces", Kitchin, J.R.; Nørskov, J.K., Barteau, M.A.; Chen, J.G., Phys. Rev. Lett. 93(15), 156801 (2004).

"The Role of Adsorbate-adsorbate Interactions in the Rate Controlling Step and the Most Abundant Reaction Intermediate of NH3 Decomposition on Ru", Mhadeshwar, A.B.; Kitchin, J.R.; Barteau, M.A.; Vlachos, D.G., Catal. Lett. 96(1-2), 13-22 (2004).

"Modification of the Surface Electronic and Chemical Properties of Pt(111) by Subsurface 3d Transition Metals", Kitchin, J.R.; Nørskov, J.K., Barteau, M.A.; Chen, J.G., J. Chem. Phys. 120, 10240-10246 (2004).

"Elucidation of the active surface and origin of the weak metal-hydrogen bond on Ni/Pt(111) bimetallic surfaces: A surface science and density functional theory study", Kitchin, J.R.; Khan, N.A.; Barteau, M.A.; Chen, J.G.; Yakshinskiy, B.; Madey, T.E., Surface Science 544(2-3), 295-308 (2003).

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Full Publications

1. D.A. Shultz, A.K. Boal, D.J. Driscoll, J.R. Kitchin, and G.N. Tew, Preparation and Characterization of a Bis-Semiquinone - a Bidentate Dianion Biradical. Journal of Organic Chemistry, 1995. 60(12): p. 3578-3579.

2. D.A. Shultz, A.K. Boal, D.J. Driscoll, G.T. Farmer, J.R. Kitchin, D.B. Miller, and G.N. Tew, Preparation of paramagnetic ligands for coordination-complexes and networks with interesting magnetic properties. Molecular Crystals and Liquid Crystals Science and Technology Section a-Molecular Crystals and Liquid Crystals, 1997. 305: p. 303-310.

3. I.K. Song, J.R. Kitchin, and M.A. Barteau, H₃PW₁₂O₄₀-functionalized tip for scanning tunneling microscopy. Proceedings of the National Academy of Sciences of the United States of America, 2002. 99: p. 6471-6475.

4. J.R. Kitchin, M.A. Barteau, and J.G. Chen, A comparison of gold and molybdenum nanoparticles on TiO₂(110) 1 x 2 reconstructed single crystal surfaces. Surface Science, 2003. 526(3): p. 323-331.

5. J.R. Kitchin, N.A. Khan, M.A. Barteau, J.G. Chen, B. Yakshinksiy, and T.E. Madey, Elucidation of the active surface and origin of the weak metal-hydrogen bond on Ni/Pt(111) bimetallic surfaces: a surface science and density functional theory study. Surface Science, 2003. 544(2-3): p. 295-308.

6. J.R. McCormick, J.R. Kitchin, M.A. Barteau, and J.G. Chen, A four-point probe correlation of oxygen sensitivity to changes in surface resistivity of TiO₂(001) and Pd-modified TiO₂(001). Surface Science, 2003. 545(1-2): p. L741-L746.

7. A.B. Mhadeshwar, J.R. Kitchin, M.A. Barteau, and D.G. Vlachos, The role of adsorbate-adsorbate interactions in the rate controlling step and the most abundant reaction intermediate of NH₃ decomposition on Ru. Catalysis Letters, 2004. 96(1-2): p. 13-22.

8. J.R. Kitchin, J.K. Nørskov, M.A. Barteau, and J.G. Chen, Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. Journal of Chemical Physics, 2004. 120(21): p. 10240-10246.

9. J.R. Kitchin, J.K. Nørskov, M.A. Barteau, and J.G. Chen, Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. Physical Review Letters, 2004. 93(15), 156801 (4 pages).

10. J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and H. Jonsson, Origin of the overpotential for oxygen reduction at a fuel-cell cathode. Journal of Physical Chemistry B, 2004. 108(46): p. 17886-17892.

11. J.K. Nørskov, T. Bligaard, A. Logadottir, J.R. Kitchin, J.G. Chen, and S. Pandelov, Trends in the exchange current for hydrogen evolution, Journal of the Electrochemical Society, 2005. 152(3): p. J23-J26.

12. J.R. Kitchin, J.K. Nørskov, M.A. Barteau, and J.G. Chen, Trends in the chemical properties of early transition metal carbide surfaces: A density functional study. Catalysis Today, 2005. 105(1): p. 66-73.

13. J.R. Kitchin, K. Reuter, and M. Scheffler, Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag₃Pd(111) in oxygen atmospheres, Physical Review B, 2008. 77, 075437 (12 pages).

14. N. Inoglu and J.R. Kitchin, Atomistic thermodynamics study of the adsorption and the effects of water-gas shift reactants on Cu catalysts under reaction conditions. Journal of Catalysis, 2009. 261(2): p. 188-194.

15. S. D. Miller and J. R. Kitchin, Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects, accepted in Surface Science, doi:10.1016/j.susc.2009.01.021, January 2009.

16. Jeong Woo Han, John R. Kitchin, and David S. Sholl†, Step Decoration of Chiral Metal Surfaces, accepted in Journal of Chemical Physics, February 2009.

17. J. R. Kitchin, Correlations in coverage dependent atomic adsorption energies on Pd(111), Submitted to Physical Review B, February 2009.

18. S. D. Miller and J. R. Kitchin, Uncertainty and Figure Selection for DFT based Cluster Expansions for Oxygen Adsorption on Au and Pt (111) Surfaces, Submitted to Molecular Simulation, December 2008.

19. N. Inoglu and J. R. Kitchin†, Sulfur Poisoning of Water Gas Shift Catalysts: Site Blocking and Electronic Structure Modification, submitted to Molecular Simulation, December 2008.

20. H. L. Tierney,1 A.E. Baber, E. C. Sykes†, and J. R. Kitchin, Tuning palladium’s reactivity via atomic-level alloying in inert substrates, (4 pages) submitted to Physical Review Letters, November 2008.

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