期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 53, 期 49, 页码 13371-13375出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201405738
关键词
density functional calculations; heterogeneous catalysis; hydrogenations; nanoparticles; surface chemistry
资金
- EU [310191]
- Spanish MINECO [CTQ2012-34969]
- MEDU [SB2010-0172, AP2009-3379]
- Generalitat de Catalunya [2014SGR97]
- Generalitat de Catalunya (XRQTC)
- Bulgarian Science Fund [DCVP 02/1]
- FP7 programme (project Beyond Everest)
- ICREA Funding Source: Custom
Heterogeneous catalysis is commonly governed by surface active sites. Yet, areas just below the surface can also influence catalytic activity, for instance, when fragmentation products of catalytic feeds penetrate into catalysts. In particular, H absorbed below the surface is required for certain hydrogenation reactions on metals. Herein, we show that a sufficient concentration of subsurface hydrogen, H-sub, may either significantly increase or decrease the bond energy and the reactivity of the adsorbed hydrogen, Had, depending on the metal. We predict a representative reaction, ethyl hydrogenation, to speed up on Pd and Pt, but to slow down on Ni and Rh in the presence of H-sub, especially on metal nanoparticles. The identified effects of subsurface H on surface reactivity are indispensable for an atomistic understanding of hydrogenation processes on transition metals and interactions of hydrogen with metals in general.
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