Catalytic descriptors of electrocatalysts such as d-band center are the important indicators
that connect the physiochemical interaction and catalytic performance and have been used …

Electrocatalytic water splitting (EWS) driven by renewable energy is vital for clean hydrogen
(H2) production and reducing reliance on fossil fuels. While IrO2 and RuO2 are the leading …

Predicting adsorption energies of small molecules (eg, OH, OOH, CO) on electrocatalysts
involved in electrochemical reactions aids in accelerating the design and screening of …

Topological catalysis has become a major topic in electrochemical catalysis due to its
outstanding performance in electrochemical reactions. Recently, a universal catalytic …

The efficient conversion and storage of solar energy for chemical fuel production presents a
challenge in sustainable energy technologies. Metal nitrides (MNs) possess unique …

Probe molecule vibrational spectra have a long history of being used to characterize
materials including metals, oxides, metal–organic frameworks, and even human proteins …

The work function can serve as a characteristic quantity to evaluate the catalytic activity due
to its relationship with the surface structure of a material. However, what factors determine …

In this paper, we use density functional theory (DFT) to calculate the deformation electron
density of 46 metal and semiconductor elements. The binding-energy and bond-charge …

Topological materials are currently considered excellent catalysts for heterogeneous
processes because of their surface metallic states and excellent carrier mobility. This work …

The electrocatalytic hydrogen evolution reaction (HER) of a given metal catalyst is
intrinsically related to its electronic structure, which is difficult to alter for further improvement …