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The qCat is the thematic web platform that provides comprehensive functions for atomistic and quantum simulations of catalysts for oxygen reduction reaction (ORR).

With the qCat, you can build atomic models of the catalyst, calculate electronic structures, adsorption energies and geometries of chemicals on the caltalyst, and draw reaction diagram. You also can find thermally stable atomic configurations of alloy particles, can perform stress analysis, and desolution character under given pH, voltage, and temperature.

Enjoy your simulations!


Modeling

Building atomic structures of the catalyst for the simulations. It provides visualizing manipulating software of atomic structure.

Sample Analysis

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

Activity

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.

Stability

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.