We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic pyridinic nitrogen, by means van der Waals density functional. found that local configuration plays a key role determining stable configuration, while dispersion force is responsible for adsorption. With prefers to orient its oxygen toward surface, whereas it hydrogens becaus...

The integrated mechanism of the catalytic oxidation of NO by N2O on the metal-free support of nitrogen doped graphene (NG) is investigated using density function theory calculations. The results indicate that the N2O can be intensively adsorbed on NG support, while the NO, N2, NO2 are all weakly adsorbed. In the oxidation process, a two-step mechanism is identified: the dissociation of N2O foll...

We develop a facile method for the synthesis of an iron phthalocyanine (FePc) and nitrogen-doped graphene (NG) composite as a novel and efficient non-precious catalyst in the oxygen reduction reaction (ORR). The resulting product exhibits superior ORR catalytic activity, excellent tolerance to methanol crossover, and comparable stability to commercial Pt/C, which leads to the invention of a new...

In this investigation, the influence of doping graphene with silicon in the adsorption of alanine amino acid was inspected computationally. For this purpose, the structures of pure graphene, silicon doped graphene, alanine and 10 derived products of the alanine reaction with pure and silicon doped nano-adsorbents were optimized geometrically. Afterwards, the values of adsorption energy, formati...

2D nitrogen-doped mesoporous carbon (NMC) is synthesized by using a mesoporous silica film as hard template, which is then investigated as a non-precious metal catalyst for the oxygen reduction reaction (ORR). The effect of the synthesis conditions on the silica template and carbon is extensively investigated. In this work, we employ dual templates-viz. graphene oxide and triblock copolymer F12...

Experimental and theoretical investigations reveal that pyrrolic nitrogen in N-doped graphene induces significant charge-transfer from Pd to improve electrochemical oxygen reduction efficiency of Pd.

Carrier doping of graphene is one of the most challenging issues that needs to be solved to enable its use in various applications. We developed a carrier doping method using radical-assisted conjugated organic molecules in the liquid phase and demonstrated all-wet fabrication process of doped graphene films without any vacuum process. Charge transfer interaction between graphene and dopant mol...

Abstract Graphite nitrogen, pyridine nitrogen and pyrrole are the main types in nitrogen-doped graphene materials. In order to investigate mechanism of oxygen reduction activity graphene, several models with different contents developed. The content is varied from 1.3 at% 7.8 at%, adsorption energy calculated according established models, then band gaps analyzed through optimization results, so...

Nitrogen-doped graphene oxides (GO:Nx) were synthesized by a partial reduction of graphene oxide (GO) using urea [CO(NH2)2]. Their electronic/bonding structures were investigated using X-ray absorption near-edge structure (XANES), valence-band photoemission spectroscopy (VB-PES), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS). During GO:Nx synthesis, different ...

Device applications of graphene such as ultrafast transistors and photodetectors benefit from the combination of both high-quality p- and n-doped components prepared in a large-scale manner with spatial control and seamless connection. Here we develop a well-controlled chemical vapour deposition process for direct growth of mosaic graphene. Mosaic graphene is produced in large-area monolayers w...