Building atomic structures of the catalyst for the simulations. It provides visualizing manipulating software of atomic structure.
Analyzing electronic structures of the catalyst using quantum mechanical calculation (density functional theory, DFT). It provides functionalities of structure relaxation (finding the lowest energy structure), as well as drawing density of states, d-band center and charge analysis
Testing ORR activity of the catalyst. It provides functionality to caclulate adsorption energies and geometries of chemicals (O, OH, OOH, and CO) on catalyst surfaces, as well as electronic structures of adsorbed chemicals, and to draw reaction diagram.
Testing thermal and chemical stability of catalysts. It provides functionality to find atomic configurations of catalysts stable at certain temperature, to analyze stess distribution, and to test desolution characters.
