Transition metal-doped α-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study

Design of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study

The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...

Covalent functionalization based heteroatom doped graphene nanosheet as a metal-free electrocatalyst for oxygen reduction reaction.

Oxygen reduction reaction (ORR) is an important reaction in energy conversion systems such as fuel cells and metal-air batteries. Carbon nanomaterials doped with heteroatoms are highly attractive materials for use as electrocatalysts by virtue of their excellent electrocatalytic activity, high conductivity, and large surface area. This study reports the synthesis of highly efficient electrocata...

A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives

Herein, a theoretical study on the stability of some vic-dioxime complexes of Ni(II), Pd(II) and Pt(II) in gas and aqueous phases is reported. The DFT/M06/SDD and DFT/M06/6-31G+(d,p) levels of theory were adopted for the metal ions and for every other element respectively. Structural analyses of investigated complexes have revealed square planar geometries stabilized by two O–H⋯Cl hydrogen bond...

Supporting information Sulfur-doped Graphene as Potential Alternative Metal-free Electrocatalyst and Pt-catalyst Supporting Material for Oxygen Reduction Reaction

SUPPORTING INFORMATION Nitrogen Doped Carbon Nanotubes Functionalized by Transition Metal Atoms: A Density-Functional Study