Efficient metal-free electrocatalysts for oxygen reduction reaction (ORR) are highly expected in future low-cost energy systems. We have successfully prepared crumpled, sheet-like, sulfur-doped graphene by magnesiothermic reduction of easily available, low-cost, nontoxic CO2 (in the form of Na2CO3) and Na2SO4 as the carbon and sulfur sources, respectively. At high temperature, Mg can reduce not...

A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H2 storage. The reveals desorption from hydrogenated defective structure, V222, be exothermic. adsorption processes are found more reversible V222 as compared pristine graphene. Our shows that undergoes brittle fracture under tensile loading similar t...

The polyphenylene network, known as porous graphene, is one of the most important and widely studied two-dimensional materials. As a potential candidate for photocatalysis and photovoltaic energy generation, its application has been limited by the low photocatalytic activity in the visible-light region. State-of-the-art hybrid density functional theory investigations are presented to show that ...

Graphene is a well-known two-dimensional material that exhibits preeminent electrical, mechanical and thermal properties owing to its unique one-atom-thick structure. Graphene and its derivatives (e.g., graphene oxide) have become emerging nano-building blocks for separation membranes featuring distinct laminar structures and tunable physicochemical properties. Extraordinary molecular separatio...

Carbon allotropes named α-graphynes (αGy), with sp2 and sp3 bonded carbon atoms (Fig. 1), have been shown to display graphene-like electronic structures with the characteristic Dirac cones. Here, we discuss the lattice stability and gap opening in hydrogenated and oxydized forms of α-graphynes, and show that in both cases, the planar form is unstable against soft-phonon modes with off-plane dis...