Other factors such as pH, applied potential, and surface coverage can significantly impact catalytic efficiency . Such effects can be incorporated into the DFT calculations and used as inputs for microkinetic modeling techniques that use the microscopic information to yield macroscopic reaction rates (Figure ). With the connection between microscopic parameters and macroscopic performance mapped out, the most promising catalyst compositions and surface facets can be identified under various conditions via computer simulations. In particular, large databases of materials structures[20] can be used as a basis to generate surface facets and screened computationally for catalytic performance (Figure ).