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Carbon(C) doped hexagonal boron nitride(hBN) has been experimentally reported in recent years to be a possible catalytic host to oxygen reduction reaction(ORR), as well as a possible ferromagnet at room temperature. Substitution by C in hBN…

The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants is highly repulsive because of the strong electrostatic…

Active sites and catalytic mechanism of nitrogen-doped graphene in oxygen reduction reaction (ORR) have been extensively studied but are still inconclusive, partly due to the lack of an experimental method that can detect the active sites.…

It was recently shown that nitrogen-doped graphene (NG) can exhibit both p- and n-type characters depending on the C-N bonding nature, which represents a significant bottleneck for the development of graphene-based electronics. Based on…

We investigate electronic transport in the nitrogen-doped graphene containing different configurations of point defects: singly or doubly substituting N atoms and nitrogen-vacancy complexes. The results are numerically obtained using the…

The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental…

We perform a first principle calculation on the electronic properties of carbon doped graphitic boron nitride graphitic BN. It was found that carbon substitution for either boron or nitrogen atom in graphitic BN can induce spontaneous…

Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…

Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…

We report the local atomic and electronic structure of a nitrogen-doped graphite surface by scanning tunnelling microscopy, scanning tunnelling spectroscopy, X-ray photoelectron spectroscopy, and first-principles calculations. The…

The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…

With the global transition towards cleaner energy and sustainable processes, the demand for efficient catalysts, especially for the oxygen reduction reaction, has gained attention from the scientific community. This research work…

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…

Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…

Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…

Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…

Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…

High-quality nitrogen-doped graphene on nickel is prepared by exploiting both the catalytic properties of nickel and the solubility of nitrogen atoms into its bulk. Following the standard chemical vapor deposition procedure, a previously…

Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction…

Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…