The electronic properties of MoS2 are strongly controlled by the structure, providing a route
to their modulation. We report, based on first principles calculations, that the adsorption of …

Novel technological applications in catalysis and bactericidal formulation have emerged for
zinc oxide (ZnO) nanoparticles owing to their ability to generate reactive oxygen species by …

Nano-heterostructures have attracted immense attention recently due to their remarkable
interfacial properties determined by the heterointerface of different nanostructures. Here …

Single-layer, defect-laden hexagonal boron nitride (dh-BN) is attracting a great deal of
attention for its diverse applications: catalysis on the one hand, and single photon emission …

We perform density functional theory (DFT) calculations of the energetics for several
pathways associated with methanol partial oxidation (MPO) reaction on singly distributed Pd …

MoS2 clusters have been grown on a TiO2 (110) substrate to provide a model surface for
better understanding the adsorbate interactions and chemical activity on titania-supported …

Gold islands are typically associated with high binding affinity to adsorbates and catalytic
activity. Here we present the growth of dispersed nanoscale gold islands on single layer …

Prolonging the lifetime of Cu as a level 1 and level 2 interconnect metal in future
nanoelectronic devices is a significant challenge as device dimensions continue to shrink …

Employing dispersion-corrected density functional theory, we examine the geometry,
electronic structure, and reactivity of 13-atom Au nanoparticle supported on defect-laden …

Capping agents are often used for controlling the size, aggregation, and properties of
nanoparticles. To guide the design of improved nanomaterials for targeted performance, one …