substitutional-doping

Substitutional doping replaces host atoms with dopants to tailor catalytic and electronic properties. You provide a structure input, specify the atom replacement, and run a geometry-optimization workflow to generate the modified material.

Yes, building alloy surfaces and heterostructures is achieved through systematic substitutions of host atoms. This allows you to create doped sites and evaluate structure modification within an automated workflow.

You need a valid crystallographic or molecular structure input that supports atom replacement capability. This serves as the base host material for integrating dopants to tune catalytic activity.

Yes, the workflow supports options for geometry optimization, spin polarization, and DFT+U parameters. These settings ensure accurate relaxation and electronic structure evaluation of the doped material.

The best way is to integrate substitutional doping into automated workflows that handle structure generation, relaxation, and property evaluation sequentially. This streamlines tuning catalytic activity through systematic dopant substitution.