High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations

High-entropy materials, for both complexity in structure and superiority in performance, have been widely confirmed to be one possible kind of advanced electrocatalyst. Significant efforts have been dedicated to modeling the atomic-level details of high-entropy catalysts to improve the viability for bottom-up design of advanced electrocatalysts. In this review, first, we survey developments in various modeling methods that are based on density functional theory. We review progress in density functional theory simulations for emulating different high-entropy electrocatalysts. Then, we review the advancements in simulations of high-entropy materials for electrocatalytic applications. Finally, we present prospects in this field.