Computational Lab 2

Calculation of Pd@Pt core-shell nano particle with adsorbed O and Pt38 with adsorbed O.

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Here we will see how alloying Pt with Pd by having a Pd core changes its reactivity, by comparing the oxygen binding energy of the Pd@Pt core-shell against Pt38.
You've alrady calculated the energy of the Pt38 and Pd@Pt. Now you will add an oxygen atom to both.
This is what a Pt38 with adsorbed O should look like: (this image is interactive!)

Calculating Pt38O

To calculate the binding energy of oxygen on platinum: You need to copy the /home/fri/lab_files_2022/lab2/ptO directory to your "~/lab2" directory, change the job name and submit this job to run it.
Once the relaxation converges, get its energy.

Calculating PdPtO

Similarly, calculate the binding energy of oxygen to a 38-atom Pd@Pt core-shell nanoparticle. The files are located in /home/fri/lab_files_2022/lab2/pdptO. Copy the directory over to your ~/lab2. Change the job name, submit the job.
Get its energy once the relaxation converges.