The importance of host-element selection for active-site models for electronic and electrocatalytic properties is investigated using density functional theory. Compared with the original surfaces, the active-site models with the suitable host-element provides the calculation results such as d-band center, Bader charge analysis, adsorption energy, zero-point-energy, and entropy close to the original surface, resulting in reduced computational cost for high-entropy-alloy surfaces.
Read this research article: https://onlinelibrary.wiley.com/doi/10.1002/adts.202300327