Research highlight: First-principles active-site model design for high-entropy-alloy catalyst screening: The impact of host element selection on catalytic properties. Advanced Theory and Simulations

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.

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