Hydrogen evolution descriptors of 55-atom PtNi nanoclusters and interaction with graphite.

Density functional simulations have been performed for PtNi55-nclusters (n=0,12,20,28,42,55) to investigate their catalytic properties for the hydrogen evolution reaction (HER). Starting from the icosahedralPt12Ni43, hydrogen adsorption energetics and electronic-band descriptors indicate HER activity comparable to that of purePt55(distorted reduced core structure). The PtNi clusters accommodate a large number of adsorbed hydrogen before reaching a saturated coverage, corresponding to 3-4 H atoms per icosahedron facet (in total ∼70-80).

Three in One: Three Different Molybdates Trapped in a Thiacalix[4]arene Protected Ag Nanocluster for Structural Transformation and Photothermal Conversion.

Polyoxometalates (POMs) represent crucial intermediates in the formation of insoluble metal oxides from soluble metal ions, however, the rapid hydrolysis-condensation kinetics of Mo or W makes the direct characterization of coexisted molecular species in a given medium extremely difficult. Silver nanoclusters have shown versatile capacity to encapsulate diverse POMs, which provides an alternative scene to appreciate landscape of POMs in atomic precision. Here, we report a thiacalix[4]arene protected silver nanocluster (Ag72b) that simultaneously encapsulates three kinds of molybdates (MoO , Mo O and Mo O ) in situ transformed from classic Lindqvist Mo O , providing more deep understanding on the structural diversity and condensation growth route of POMs in solution.