The group takes part in finding eficient, cost-effective and environment-friendly catalysts to reduce the dependence of society to non-renewable energy resources, such as fossil fuels. We employ first-principles computational methods to assess the catalytic activity and efficiency of transition metals and their oxides towards activation of industrially important reactions such as CO combustion; NOx reduction; and H2 and O2 generation.
We are also interested in studying “self-regulated” polymerization reactions that would be highly valuable in paints and coating industry.

Recent Related Works

We are researching the Pd-doped BaCeO3 self-regenerative catalyst. This entails an investigation of the catalytic reaction mechanism using ab initio atomistic thermodynamics. Furthermore, we want to understand how oxygen diffusion in Pd-doped BaCeO3 supports CO oxidation. In doing this, we are conducting both thermodynamic and kinetic studies based on first-principles calculations and the NEB (nudged elastic band) method for optimizing diffusion saddle points.

Our research presents a computational study of chain transfer (to monomer, polymer, and solvent) reactions in self-initiated high-temperature homo-polymerization of alkyl acrylates (methyl, ethyl, and n-butyl acrylates). Several mechanisms for each of these reactions are studied using different functionals. The effect of the length of live polymer chains and the type of mono-radical that initiated the live polymer chains on the barriers and rate constants of the involved reaction steps are investigated theoretically. The probability of secondary reactions (such as chain transfer reactions) at elevated temperatures (> 100°C) is higher than that at lower temperatures. Therefore, understanding of these mechanisms is important for developing more efficient high temperature polymerization processes.

Related Publications


  • S. Zaheer, S. M. Young, D. Cellucci, J. C. Y. Teo, C. L. Kane, E. J. Mele, and A. M. Rappe, “Spin texture on the Fermi surface of tensile-strained HgTe”, Phys. Rev. B 87, 045202 (1-7) (2013). PDF
  • S. M. Young, S. Zaheer, J. C. Y. Teo, C. L. Kane, E. J. Mele, and
    A. M. Rappe,
    “Dirac Semimetal in Three Dimensions”,
    Phys. Rev. Lett. 108, 140405 (1-5) (2012).
  • S. M. Young, S. Chowdhury, E. J. Walter, E. J. Mele, C. L. Kane,
    and A. M. Rappe,
    “Theoretical investigation of the evolution of the topological phase
    of Bi2Se3 under mechanical strain”,
    Phys. Rev. B 84, 085106 (1-4) (2011).