Single-atom catalysts with structure and activity tunability have attracted significant attention
for energy and environmental applications. Herein we present a first-principles study of …

Reflecting on the course of global development, the progress of high-performance new
materials has played a pivotal role in human history. Researchers are vigorously developing …

N2 activation is a key step in the industrial synthesis of ammonia and other high-value-
added N-containing chemicals, and typically is heavily reliant on transition metal (TM) sites …

Open shell species are alluring significant attention owing to their unique physiochemical
properties in redox chemistry for activating remarkably stable bonds. Solvated electrons are …

The electron-rich characteristic and low work function endow electrides with excellent
performance in (opto) electronics and catalytic applications; these two features are closely …

The emergent layered magnetic electride Gd2C with exotic spin-polarized anionic electrons
as the hallmark has attracted tremendous interests. However, the Gd lattice masked beneath …

Since the alkynyl moiety is one of the most versatile synthons for many other functional
groups, 1, 5-diynes (Wurtz-type products of propargyl halides) would be valuable synthetic …

The growing interest in single-atom catalysts (SACs) can be attributed to the continuous
updates and iterations in their synthesis process. SACs exhibit remarkable advantages …

Electrides are emerging materials that exhibit a unique electronic structure, where electrons,
unbound to specific atomic nuclei, act as anions within periodic lattice vacancies. The most …

In this paper, the electronic and photocatalytic properties of PtS2 nanotubes have been
further investigated by means of first-principles approach. We observed that the band gap of …