Carbon nitride (C x N y) materials, characterized by an ordered two-dimensional without
metal ions structure high N: C ratio, phase transition transformation, predispose them for …

The potential of TM atoms embedded gC 4 N 3 as a new class of electrocatalysts (TM@ gC
4 N 3, TM= 3d, 4d and 5d transition metal) towards nitrogen reduction reaction (NRR) were …

By employing first-principles calculations within the framework of density functional theory,
we investigated the structural, electronic, and magnetic properties of graphene and various …

Using first-principles calculations the effect of topological defects, vacancies, Stone–Wales
and anti-site and substitution of atoms, on the structure and electronic properties of …

Van der Waals (vdW) heterostructures of two-dimensional monolayers are a relatively new
class of materials with highly tunable band alignment, bandgap energy, and bandgap …

Using first-principles calculations, we study the effect of embedding various atoms into the
nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded …

Abstract Carbon nitride (C 6 N 8) is explored as an adsorption material for harmful industrial
gases such as carbon monoxide (CO) and carbon dioxide (CO 2). The complexation of CO …

The detection of toxic gases (NH 3 and NF 3) in regulating and monitoring air quality in the
atmosphere has drawn a lot of attention. Herein, we explored a novel material (C 6 N 8) for …

Heterostructures composed of two-dimensional materials have gained significant attention
due to their unique properties and potential applications in various fields. Covalent organic …

Graphitic carbon nitride (gC 3 N 4) has been the focus of enormous attention in recent years
for its fantastic in-plane and surface properties. Several periodic and cluster models of gC 3 …