The support plays an important role for supported metal catalysts by positioning itself as a
macromolecular ligand, which conditions the nature of the active site and contributes …

The successful preparation of graphene in research laboratory has brought a revolutionary
progress in almost all the research fields including physical, chemical and biological …

To give a first insight into the transition metal (TM) doped C 3 N monolayer for application of
chemical gas sensors, we using first-principles theory in this paper investigated the …

The adsorption of molecules (NH 3, NO, N 2, H 2, CO 2, CH 4, CO, HCN, SO 2, O 2, NO 2,
and H 2 S) on C 2 N monolayer was investigated by using density functional theory …

Searching for suitable materials for NO 2 sensing has important scientific significance and
application value. First-principles calculations have been performed on the adsorption of NO …

Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene,
polyaniline carbon-nitride (C 3 N) and boron-carbide (BC 3) exhibit exceptional physical …

Searching for highly efficient, stable and cost-effective catalysts for oxygen evolution
reaction (OER) and oxygen reduction reaction (ORR) is vital to resolve energy security and …

Using the first-principles calculations, we explore the structural and novel electronic/optical
properties of the C 2 N nanosheet. To this goal, we systematically investigate the affect of …

The d-band center and charge states are often used to analyze the catalytic activity of noble
or transition metal surfaces and clusters, but their applicability for single-atom catalysts …

Carbon nitride covalent compounds have emerged as a prominent member of 2D materials
beyond graphene. The experimental realizations of 2D graphitic carbon nitride g-C3N4 …