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 …

Revealing the structure-activity relationship of catalysts is conducive to design high-activity
catalysts for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). In this …

Ni has applications in batteries, microchips, aerospace, medical equipment, power
generation, and automotive industries but corrosion, erosion, and wear can destruct the …

The structures, electronic and magnetic properties of the Fe x N y (x= 1–4, y= 1–4)
molecules adsorbed graphene have been investigated by using first-principles. The results …

The structures, stability and electronic properties of the Ni-doped boron nitride tubular
clusters (NiB m− 1N m), NH3 adsorption on the NiB m− 1N m (NH3NiB m− 1N m) and NH3 …

The boron nitrides as the excellent sensors are used to detect certain harmful gases. The
diameter of the boron nitrides is an important structural parameter to adjust the adsorption …

The structures, electronic and magnetic properties of the TM n@ C 36 N 48 (TM= Mn, Fe, Co
and Ni, n= 1–4) clusters have been investigated by using first principles. The results show …

The structures, electronic and magnetic properties of the Fe m O n@ C x (m= 1–3, n= 1–4, x=
50, 60) clusters have been investigated by using PBE functional. The C 50, C 60 can …

The physical properties of small rhodium clusters, Rh n, have been in debate due to the
shortcomings of density functional theory (DFT). To help in the solution of those problems …

The stability, electronic and the magnetic features of the transition metal atoms encapsulated
C 20 cage cluster are investigated by GGA-PBE basis set. The results indicate that Ti and V …