Two-dimensional (2D) materials have a wide platform in research and expanding nano-and
atomic-level applications. This study is motivated by the well-established 2D catalysts, which …

Intrinsic direct-gap two-dimensional (2D) materials hold great promise as photocatalysts,
advancing the application of photocatalytic water splitting for hydrogen production. However …

The massive use of fossil fuels emits a large amount of carbon dioxide gas, which brings
inevitable damage to the ecological environment. The conversion of carbon dioxide (CO2) …

Catalysis can speed up chemical reactions and it usually occurs on the low coordinated
steps, edges, terraces, kinks and corner atoms that are often called “active sites”. However …

Abstract Two-dimensional (2D) metal nanomaterials have gained ever-growing research
interest owing to their fascinating physicochemical properties and promising application …

In spite of the strong relevance of reactions in electrocatalysis, in particular for the
electrochemical energy conversion and storage, the number of theoretical studies …

Catalysts play decisive roles in determining the energy conversion efficiencies of energy
devices. Up to now, various types of nanostructured materials have been studied as …

Single‐atom catalysts (SACs) on 2D nanomaterials have great potential as efficient and low‐
cost electrocatalysts for clean energy technologies. The coordination environments, as well …

Abstract Two-dimensional (2D) materials have, within just one decade, reshaped many
disciplines of modern science and technology, both through intensive fundamental research …

Electronic structure calculations represent an essential complement of experiments to
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …