The projected limited supply of energy is one of the biggest problems of this century. In recent years, with an increase in global population density, we see a surge in pollution and a concomitant damage to the natural environment. Without a doubt, an alternative way to produce energy must be developed. One of the most promising renewable energy technologies today is fuel cells. Fuel cells are devices that convert chemical energy to electrical energy by redox reactions that occur at the anode and cathode. In our group we study bio-inspired fuel cell materials using atomistic density functional theory (DFT) calculations.
Our research examines potential bio-inspired oxygen reduction catalysts for fuel cells. Specifically, we focus on metallocorrole derivatives that modulate the extent of catalytic activity. We study and characterize metallocorroles containing different components in the corrole structure such as the central metal ion and the different substituents (meso, β, and axial ligands), to understand how that affects the catalytic activity.
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The Simulations Tools:
We investigated the metallocorroles by performing atomistic density functional theory (DFT) calculations, to estimate their stability and electronic structure. We perform quantum chemical calculations with different functional and basis sets with the Gaussian suit of programs. First, we located the stable minimum energy structures in their lowest energy spin-states, followed by analysis of molecular orbitals (MO), spin densities, vertical and non-vertical electron affinities, and vertical ionization potentials. We also compute the reaction paths for the redox reactions occurring at the electrodes. These calculations contribute to our understanding of the thermodynamics and kinetics of the fuel cell processes.