Theoretical chemistry in catalysis and electrochemistry

Abstract

The last two decades have witnessed extremely fast development of different computational techniques applied in surface science, catalysis, electrochemistry and electrocatalysis. Special place among these computational techniques have the ones based on Density Functional Theory (DFT). State-of-the-art DFT-GGA calculations used with appropriate models for the surface structure can reproduce equilibrium lattice constants within several hundredths of an angstrom, vibrational frequencies with an accuracy of 5%, while adsorption energies of different atomic and molecular adsorbates are estimated within 0.15 eV. Starting with rather simple questions, such as structure and stability of clean surfaces of metals and alloys, toward its electronic structure and adsorption trends, all the way to the computational modeling of new catalysts and electrocatalysts, some of the most important results in this field are summarized and some of the possible direction in future development are outlined.