Tutorial

In this section, we will review how to use the Catalysis Explorer app of the Materials Project. The Catalysis Explorer allows for visualising structures with surface adsorbates and provides adsorption energies for those structures.

1. Go to Materials Project - Catalysis Explorer

To begin, click the above link to go to the Catalysis Explorer app.

2. Search by composition

One of the ways of searching for a particular surface is through the bulk formula, within the composition tab. For example, you could search for Ti2Pd3.

3. Search by Adsorbate

Choose a certain adsorbate based on the SMILES or IUPAC formula. For example, if you were interested in finding the adsorption energy for CH2, the adsorbate SMILES would be *CH2 and the IUPAC formula would be C1 H2.

5. Search by formula

In this tab, you can choose surfaces based on their formula, material ID corresponding to their bulk, miller indices of the surface (individually as h,k,l) and surface shifts.

6. Real example

Say we were interested in CH2* on Ti2Pd3. Input the options in points 2 and 3 of this tutorial to find the following search results from the database (note that the exact options might change in the future).

7. Visualize structure and adsorption energies