FACULTY & STAFF

Alfred B. Anderson

Professor of Chemistry
aba@case.edu

Quantum Chemistry of Catalysis and Materials Properties

A.B., Cornell University, 1964
Ph.D., Johns Hopkins University, 1970
Research Associate, Indiana University and Cornell University, 1971-74
J. Willard Gibbs Instructor, Yale University, 1975-77

Vita (pdf)

The primary effort of the lab is the conceptual development for understanding the electrochemical interface.  He has, since 1998, been developing models based on self-consistent Gaussian and VASP quantum calculations for predicting reversible potentials (via a linear Gibbs energy relationship) and electrode potential-dependent activation energies for electron and proton transfer reactions at the electrochemical interface (via constrained variation theory for local reaction center models).  This effort supplants his prior work using his semiempirical non-self-consistant ASED molecular and band theory approach to getting rather approximate bond energies and electrode potential dependencies based on parametric shifts of the electrode valence band.  Recently, a self-consistent theory was developed in his lab by Dr. Ryosuke Jinnouchi, a visiting scientist from Toyota Central Research and Development in Japan.  It includes all aspects of the electrochemical interface, including surface charging, solvation by means of a dielectric continuum model, and  self-consistently determined double layer structure.  His group is using all three approaches, emphasizing fuel cell reactions to understand the effects of electrode composition, coverage, and potential as well as the solvation and the double layer structure on the formation of reaction intermediates.  The work is funded by the National Science Foundation and the Department of Defense.

Presentation given at the August 2008 American Chemical Society meeting: Electrocatalyst Theories Based on Local Reaction Center Models, Linear Gibbs Energy Relationships, and Now the Full Gibbs Energies (pdf)

Recent Publications

  1. R. Jinnouchi and A. B. Anderson, Aqueous and Surface Redox Potentials from Selt-Consistently Determined Gibbs Energies, J. Phys Chem. C, 112, 8747-8750 (2008).
  2. R. Jinnouchi and A. B. Anderson, Electronic Structure Calculations of Liquid-Solid Interfaces: a Combination of Density Functional Theory and Modified
    Poisson-Boltzmann Theory Phys. Rev. B77, 2454170-24541718 (2008).
  3. T. Zhang and A. B. Anderson, Oxygen Reduction on Platinum Electrodes in Base: Theoretical Study, Electrochim. Acta 52, 982-989 (2007).
  4. E. Vayner and A. B. Anderson, Theoretical Predictions Concerning Oxygen Reduction on Nitrided Graphite Edges and a Cobalt Center Bonded to Them, J. Phys. Chem. C, 111, 9330-0336 (2007).
  5. T. Zhang and A. B. Anderson, Hydrogen Oxidation and Evolution on Platinum Electrodes in Base: Theoretical Study, J. Phys. Chem. C, 111, 8644-8648 (2007).
  6. E. Vayner, R. A. Sidik, A. B. Anderson, and B. N. Popov, Experimental and Theoretical Study of Cobalt Selenide as a Catalyst for O2 Electroreduction, J. Phys. Chem. C, 111, 10508-10513 (2007).
  7. E. Vayner, H. Schweiger, and A. B. Anderson, Four-Electron Reduction of O2 Over Multiple CuI Centers Quantum Theory, J. Electroanal. Chem. 607, 90-100 (2007).
  8. V. Chakrapani, J. C. Angus, A. B. Anderson, S. D. Wolter, B. R. Stoner, and G. U. Sumanasekera, Charge Transfer Equilibria Between Diamond and an Aqueous Oxygen Electrochemical Redox Couple, Science, 318, 1424-1430 (2007).
  9. Y. Cai, A. B. Anderson, J. C. Angus, and L. N. Kostadinov, Hydrogen Evolution on Diamond Electrodes by the Volmer Heyrovsky Mechanism: Prediction of Reversible Potentials and Activation Energies, J. Electro. Chem. Soc. 154, F36-F43 (2007).
  10. Y. Cai, T.  Zhang, A. B.Anderson, J. C.  Angus, L. N. Kostadinov, T. V. Albu, The Origin of Shallow n-type Conductivity in Boron-doped Diamond with H or S Co-doping: Density Functional Theory Study,  Diamond and Related Materials, 15, 1868-1877 (2006).
  11. A. B. Anderson and E. Vayner, Hydrogen Oxidation and Proton Transport at the Ni-Zirconia Interface in Solid Oxide Fuel Cells: Quantum Chemical Predictions, Solid State Ionics, 177, 1355-1359 (2006).
  12. R. A. Sidik and A. B. Anderson, Co9S8 as a Catalyst for Electroreduction of O2: Quantum Chemistry Predictions, J. Phys. Chem. B, 110, 936-931 (2006).
  13. R. A. Sidik, A. B. Anderson, N. P. Subramanian, S. P. Kumaraguru, and B. N. Popov, O2 Reduction on Graphite and Nitrogen-doped Graphite: Experiment and Theory, J. Phys. Chem. B, 110, 1787-1793 (2006).
  14. H. Schweiger, E. Vayner, and A. B. Anderson, Why is there such a Small Overpotential for O2 Electroreduction by Copper Laccase?, Electrochem. Sol. St. Lett., 8, A585-A587 (2005).
  15. V. Chakrapani, A. B. Anderson, and J. C. Angus, Surface Conductivity of Undoped, Hydrogen-Terminated Diamond, AlChE Annu. Meet. Conf. Proc., 395c/1-395c/10 (2005).
  16. J. Roques and A.B. Anderson, Pt3Cr(111) Alloy Effect on the Reversible Potential of OOH(ads) formation from O2(ads) Relative to Pt(111), J Fuel Sci. Technol. 2, 86-93 (2005).
  17. V.Chakrapani, S. C. Eaton, A. B. Anderson, M. Tabib-Azar, and J. C. Angus, Studies of Adsorbate-Induced Conductance of Diamond Surfaces, Electrochem. Sol. St. Lett. E4-E8 (2005).
  18. A. B. Anderson, J. Roques, S. Mukerjee, V. S. Murthi, N. M. Markovic, and V. Stamenkovic, Activation Energies for Oxygen Reduction on Platinum Alloys: Theory and Experiment, J. Phys. Chem. B, 109, 1198-1203 (2005).
  19. A. B. Anderson, Y. Cai, R. Sidik, and D. B. Kang, Advancements in the Local Reaction Center Electron Transfer Theory and the Transition State Structure in the First Step of Oxygen Reduction over Platinum, J. Electroanal. Chem., 580, 17-22 (2005).
  20. Y.Cai and A.B. Anderson, Calculating Reversible Potentials for Pt-H and Pt-OH Bond Formation in Basic Solution, J. Phys. Chem. B, 2005, 109, 7557-7563 (2005).
  21. Y. Cia, A. B. Anderson, J. C. Angus, and L. N. Kostadinov, Hydrogen Evolution on Diamond Electrodes and Its Dependence on Surface C-H Bond Strengths, Electrochem. Solid State Lett., 8, E62-E65 (2005).
  22. J. Roques and A. B. Anderson, Cobalt Concentration Effect in Pt1-xCox on the Reversible Potential for Forming OHads from H2Oads in Acid Solution, Surface Sci., 581, 105-117 (2005).
  23. J. Roques, A. B. Anderson, V. S. Muthi, and S. Mukerjee, Potential Shift for OH(ads) Formation on the Pt Skin on Pt3Co(111) in Acid. Theory and Experiment, J. Electrochem. Soc., 152, E193-E199 (2005).