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http://hdl.handle.net/2445/66314
Title: | Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment |
Author: | Kozlov, Sergey Aleksandrov, Hristiyan A. Neyman, Konstantin M. |
Keywords: | Nanopartícules Catàlisi Hidrogenació Nanoparticles Catalysis Hydrogenation |
Issue Date: | 6-Feb-2015 |
Publisher: | American Chemical Society |
Abstract: | Absorbed hydrogen can dramatically increase hydrogenation activity of Pd nanoparticles and was predicted to do so also for Pt. This calls for investigations of the energetic stability of absorbed H in Pd and Pt using nanoparticle models as realistic as possible, i.e., (i) sufficiently large, (ii) supported, and (iii) precovered by hydrogen. Herein, hydrogen absorption is studied in MgO(100)-supported 1.6 nm large Pd and Pt nanoparticles with surfaces saturated by hydrogen. The effect of surface H on the stability of absorbed H is found to be significant and to exceed the effect of the support. H absorption is calculated to be endothermic in Pt, energy neutral in Pd(111) and bare Pd nanoparticles, and exothermic in H-covered Pd nanoparticles. Hence, we identify the abundance of surface H and the nanostructuring of Pd as prerequisites for facile absorption of hydrogen in Pd and for the concomitantly altered catalytic activity. |
Note: | Versió postprint del document publicat a: http://dx.doi.org/10.1021/jp513022m |
It is part of: | Journal of Physical Chemistry C, 2015, vol. 119, p. 5180-5186 |
URI: | http://hdl.handle.net/2445/66314 |
Related resource: | http://dx.doi.org/10.1021/jp513022m |
ISSN: | 1932-7447 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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646851.pdf | 2.09 MB | Adobe PDF | View/Open |
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