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Strain-Induced Formation of Subsurface Species in Transition Metals

Authors

  • Jeff Greeley,

    1. Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706, USA, Fax: (+1) 608-262-5434
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  • William P. Krekelberg,

    1. Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706, USA, Fax: (+1) 608-262-5434
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  • Manos Mavrikakis Prof.

    1. Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706, USA, Fax: (+1) 608-262-5434
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  • J.G. acknowledges partial financial support from an NSF predoctoral fellowship. This work was supported through an NSF-CAREER Award (CTS-0134561) and a DOE-BES Catalysis Science Grant (DE-FG02-03ER15469). We thank DOE-NERSC and NSF-NPACI for supercomputing time. Fruitful discussions on the atomic-scale aspects of defects on metal surfaces with Professor Joost Wintterlin are gratefully acknowledged.

Abstract

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Die Dehnung einer Übergangsmetalloberfläche erleichtert die Einlagerung von Heteroatomen in die darunter liegenden Schichten. Dichtefunktionalrechnungen bestätigen, dass Wasserstoffatome in gedehnte Nickeloberflächen schneller eingelagert werden (siehe Bild) und bei deutlich niedrigeren Drücken und höheren Temperaturen thermodynamisch stabil sind als in nicht gedehnten Oberflächen.

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