Restructuring and Hydrogen Evolution on Pt Nanoparticle† †Electronic supplementary information (ESI) available: Discussions on the structures of Pt clusters and the stability of the subsurface H atoms in Pt cluster, TS structure of H–H coupling on {111} facets of Pt44H80, XYZ coordinate of Pt44 and Pt44H80. Movie of structure evolution at Pt44H50 See DOI: 10.1039/c4sc02806f Click here for additional data file. Click here for additional data file.
نویسندگان
چکیده
The restructuring of nanoparticles at the in situ condition is a common but complex phenomenon in nanoscience. Here, we present the first systematic survey on the structure dynamics and its catalytic consequence for hydrogen evolution reaction (HER) on Pt nanoparticles, as represented by a magic number Pt44 octahedron ( 1 nm size). Using a first principles calculation based global structure search method, we stepwise follow the significant nanoparticle restructuring under HER conditions as driven by thermodynamics to expose {100} facets, and reveal the consequent large activity enhancement due to the marked increase of the concentration of the active site, being identified to be apex atoms. The enhanced kinetics is thus a “byproduct” of the thermodynamical restructuring. Based on the results, the best Pt catalyst for HER is predicted to be ultrasmall Pt particles without core atoms, a size below 20 atoms.
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Figure S1. STEM‐HAADF micrographs of Pt clusters. a) Pt clusters as prepared, b) Detail image of Pt clusters as prepared. It can be observed the nanocrystal lattice and a well‐crystallization. c) Particle size distribution of Pt clusters as prepared. d) and e) Pt clusters after an ageing process of 4 months. The clusters keep a well‐crystallized structured. f) Particle size distribution of Pt c...
متن کاملRestructuring and Hydrogen Evolution on Pt Nanoparticle.
The restructuring of nanoparticles at the in situ condition is a common but complex phenomenon in nanoscience. Here, we present the first systematic survey on the structure dynamics and its catalytic consequence for hydrogen evolution reaction (HER) on Pt nanoparticles, as represented by a magic number Pt44 octahedron (∼1 nm size). Using a first principles calculation based global structure sea...
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عنوان ژورنال:
دوره 6 شماره
صفحات -
تاریخ انتشار 2015