Two-dimensional graphene-like materials, namely MXenes, have been proposed as
potential materials for various applications. In this work, the reactivity and selectivity of four …

With the advent of new synthesis and large-scale production technologies, nanostructured
gas-adsorbent materials (GAM) such as carbon nanocomposites and metal-organic …

A viable hydrogen economy has thus far been hampered by the lack of an inexpensive and
convenient hydrogen storage solution meeting all requirements, especially in the areas of …

The so-called CO/Pt (111) puzzle, the experimentally demonstrated preference of CO to
adsorb on the top site on the Pt (111) surface rather than the 3-fold hollow sites predicted by …

Density functional theory (DFT) calculations have been carried out to study the influence of
alkali metals (Li, Na and K) interaction with Be 12 O 12 and Mg 12 O 12 nanoclusters on …

Based on systematic first-principles density functional calculations, we predict that Li-
decorated monolayer black phosphorus (MBP) is a hydrogen storage medium with great …

Abstract DFT calculations at B3LYP/6–31 g (d, p) with the D3 version of Grimme's dispersion
are performed to investigate the application of TM-encapsulated Mg 12 O 12 nano-cages …

Here we present a thorough density functional theory study, including and excluding
dispersive forces interaction description, on the adsorption and dissociation of H 2 molecule …

The global energy, political situation, and energy consumption today are different from that
in the early 1970s. Understanding energy use is correlative with the environmental and …

The atomic structure of inorganic nanoclusters obtained via a search for low lying minima on
energy landscapes, or hypersurfaces, is reported for inorganic binary compounds: zinc …