Professional Education


  • Bachelor of Science, University of Tehran, Physics (2010)
  • Master of Science, Yale University (2012)
  • Master of Philosophy, Yale University (2014)
  • Doctor of Philosophy, Yale University (2016)

Stanford Advisors


Current Research and Scholarly Interests


I received my PhD in Physics at Yale in 2016. I am currently a postdoc at Stanford University. I use Density Functional Theory to design materials and processes that can move us beyond some of the fundamental limitations on catalytic activity of known materials. These limitations are usually imposed by the Sabatier principle and scaling relations. A few of my favorite reactions are methane partial oxidation to methanol, water splitting, SO2 oxidation, CO2 reduction and NO direct decomposition

All Publications


  • Mechanistic insights into heterogeneous methane activation. Physical chemistry chemical physics Latimer, A. A., Aljama, H., Kakekhani, A., Yoo, J. S., Kulkarni, A., Tsai, C., Garcia-Melchor, M., Abild-Pedersen, F., Nørskov, J. K. 2017; 19 (5): 3575-3581

    Abstract

    While natural gas is an abundant chemical fuel, its low volumetric energy density has prompted a search for catalysts able to transform methane into more useful chemicals. This search has often been aided through the use of transition state (TS) scaling relationships, which estimate methane activation TS energies as a linear function of a more easily calculated descriptor, such as final state energy, thus avoiding tedious TS energy calculations. It has been shown that methane can be activated via a radical or surface-stabilized pathway, both of which possess a unique TS scaling relationship. Herein, we present a simple model to aid in the prediction of methane activation barriers on heterogeneous catalysts. Analogous to the universal radical TS scaling relationship introduced in a previous publication, we show that a universal TS scaling relationship that transcends catalysts classes also seems to exist for surface-stabilized methane activation if the relevant final state energy is used. We demonstrate that this scaling relationship holds for several reducible and irreducible oxides, promoted metals, and sulfides. By combining the universal scaling relationships for both radical and surface-stabilized methane activation pathways, we show that catalyst reactivity must be considered in addition to catalyst geometry to obtain an accurate estimation for the TS energy. This model can yield fast and accurate predictions of methane activation barriers on a wide range of catalysts, thus accelerating the discovery of more active catalysts for methane conversion.

    View details for DOI 10.1039/c6cp08003k

    View details for PubMedID 28094377

  • Ferroelectrics: A pathway to switchable surface chemistry and catalysis SURFACE SCIENCE Kakekhani, A., Ismail-Beigi, S., Altman, E. I. 2016; 650: 302-316
  • Polarization-driven catalysis via ferroelectric oxide surfaces. Physical chemistry chemical physics Kakekhani, A., Ismail-Beigi, S. 2016; 18 (29): 19676-19695

    Abstract

    The surface chemistry and physics of oxide ferroelectric surfaces with a fixed polarization state have been studied experimentally for some time. Here, we discuss the possibility of using these materials in a different mode, namely under cyclically changing polarization conditions achievable via periodic perturbations by external fields (e.g., temperature, strain or electric field). We use Density Functional Theory (DFT) and electronic structure analysis to understand the polarization-dependent surface physics and chemistry of ferroelectric oxide PbTiO3 as an example of this class of materials. This knowledge is then applied to design catalytic cycles for industrially important reactions including NOx direct decomposition and SO2 oxidation into SO3. The possibility of catalyzing direct partial oxidation of methane to methanol is also investigated. More generally, we discuss how using ferroelectrics under cyclically changing polarization conditions can help overcome some of the fundamental challenges facing the catalysis community such as the limitations imposed by the Sabatier principle and scaling relations.

    View details for DOI 10.1039/c6cp03170f

    View details for PubMedID 27381676

  • Ferroelectric oxide surface chemistry: water splitting via pyroelectricity JOURNAL OF MATERIALS CHEMISTRY A Kakekhani, A., Ismail-Beigi, S. 2016; 4 (14): 5235-5246

    View details for DOI 10.1039/c6ta00513f

    View details for Web of Science ID 000373119500029

  • Ferroelectric-Based Catalysis: Switchable Surface Chemistry ACS CATALYSIS Kakekhani, A., Ismail-Beigi, S. 2015; 5 (8): 4537-4545
  • Ferroelectric surface chemistry: First-principles study of the PbTiO3 surface PHYSICAL REVIEW B Garrity, K., Kakekhani, A., Kolpak, A., Ismail-Beigi, S. 2013; 88 (4)