Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity.
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DOI: 10.1021/jacs.7b11239
Abstract: Reactivity studies on catalytic transition metal clusters are usually performed on a single global minimum structure. With the example of a Pt13 cluster under a pressure of hydrogen, we show from first-principle calculations that low… read more here.
Keywords: metastable structures; catalysis; reaction conditions; reactivity ... See more keywords