Replacement of precious Pt catalyst with cost-effective alternatives would be significantly beneficial for hydrogen production via electrocatalytic hydrogen evolution reaction (HER). All candidates thus far are exclusively metallic catalysts, which suffer inherent corrosion and oxidation susceptibility during acidic proton-exchange membrane electrolysis. Herein, based on theoretical predictions...

The role of a series of functionalized graphene additives in power cable insulation in suppressing the growth of electrical treeing and preventing the degradation of the polymer matrix has been investigated by density functional theory calculations. Bader charge analysis indicates that pristine, doped or defect graphene could effectively capture hot electrons to block their attack on cross-link...

The advent of chemical vapor deposition (CVD) grown graphene has allowed researchers to investigate large area graphene/n-silicon Schottky barrier solar cells. Using chemically doped graphene, efficiencies of nearly 10% can be achieved for devices without antireflective coatings. However, many devices reported in past literature often exhibit a distinctive s-shaped kink in the measured I/V curv...

The electronic and adsorption properties of graphene can be changed significantly through substitutional doping with nitrogen and nitrogen decoration of vacancies. Here ab initio density functional theory with a dispersion correction was used to investigate the stability, magnetic and adsorption properties of nine defects in graphene, including both nitrogen substitutional doping and nitrogen d...

For the goal of practical industrial development of fuel cells, inexpensive, sustainable, and highly efficient electrocatalysts for oxygen reduction reactions (ORR) are highly desirable alternatives to platinum (Pt) and other rare metals. In this work, based on density functional theory, silicon (Si)-doped carbon nanotubes (CNTs) and graphene as metal-free, low cost, and high-performance electr...

Articles you may be interested in Enhanced field emission properties of doped graphene nanosheets with layered SnS2 Appl. Graphene as anode electrode for colloidal quantum dots based light emitting diodes Appl.

Graphene aerogel materials have attracted increasing attention owing to their large specific surface area, high conductivity and electronic interactions. Here, we report for the first time a novel strategy for the synthesis of nitrogen-doped activated graphene aerogel/gold nanoparticles (N-doped AGA/GNs). First, the mixture of graphite oxide, 2,4,6-trihydroxybenzaldehyde, urea and potassium hyd...

A principle of enhancement CO adsorption was developed theoretically by using density functional theory through doping Al into graphene. The results show that the Al doped graphene has strong chemisorption of CO molecule by forming Al−CO bond, where CO onto intrinsic graphene remains weak physisorption. Furthermore, the enhancement of CO sensitivity in the Al doped graphene is determined by a l...

The non-retarded Casimir interaction (van der Waals interaction) between two free standing graphene sheets as well as between a graphene sheet and a substrate is determined. We present several different derivations of the interaction. An exact analytical expression is given for the dielectric function of graphene along the imaginary frequency axis within the random phase approximation for arbit...

The catalytic profile and function of each component of a molybdenum-graphene based catalyst (Mo/N-doped graphene) for nitrogen fixation, which combines the merits of these two components, is evaluated computationally. The Mo/N part acts as an active centre for N2 bond breaking and the graphene part works as an electron transmitter and electron reservoir.