Density of states and Crystal Orbital Hamilton Population Analysis of CO adsorbed on Co

This dataset pertains to an extensive study of the electronic structure of CO adsorbed on various active site topologies on cobalt. The following cobalt active site configurations were explored:

Co(0001) (fcc)

Co(0001) (hcp)

Co(11-21) 3f

Co(11-21) B5

Co(100)

Co(110)

Co55/Al2O3 (top)

Co55/Al2O3 (interfacial site)

Co52/Al2O3 (defect site)

Co84/Al2O3 (nanorod)

Co54/TiO2 (cluster)

Co81/TiO2 (nanorod)

For each adsorption site, a density of states and crystal orbital hamilton population analysis was performed by means of the Lobster program. The original electronic structure calculations are performed using VASP. The input and output files for all calculations as well as the Python scripts how these files were parsed are found in this repository.