Understanding electro-catalysis by using density functional theory

Abstract

DFT calculations are indispensable for understanding the electro-catalysis through explanation of the experimental phenomena, prediction of experimental results, and guiding of the experimental investigation.

High-entropy materials for catalysis: A new frontier

“…In addition to experimental techniques, various computational approaches have been applied to predict and interpret the catalytic behaviors of HEMs. Density functional theory (DFT) calculations are able to evaluate geometric, electronic, and energetic parameters of the high-entropy catalysts for mechanistic studies ( 50 ). Machine learning emerges as a revolutionary tool to realize high-throughput screenings of possible structures and compositions in HEMs.…”

Recent Advances in Phosphorus‐Coordinated Transition Metal Single‐Atom Catalysts for Oxygen Reduction Reaction

“…Density functional theory (DFT) calculations have been used to analyze the formation energy of the atomic active site and the adsorption energy of O 2 , ORR reaction intermediates on the active site, which can be used to judge the feasibility of active sites for ORR and analyze the reaction process at these sites [27–29] . The formation of phosphorus‐coordinated atomic metal M−P x embedded in graphene, such as Fe−P 4 and Co−P 4 , has been calculated energetically feasible [12] .…”

Computational design of a switchable heterostructure electrocatalyst based on a two-dimensional ferroelectric In2Se3 material for the hydrogen evolution reaction

“…Note that, unfortunately, DG H * is still too large in both the U and D cases for an isolated In 2 Se 3 to become a suitable HER catalyst. Similar to other 2D-TMCs, 53,54 the hydrogen adsorption will be too weak on isolated In 2 Se 3 . More thorough investigations into the relationship between the ferroelectric polarization and DG H * is provided in ESI Fig.…”