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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
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:
It is part of: Journal of Physical Chemistry C, 2015, vol. 119, p. 5180-5186
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ISSN: 1932-7447
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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