Dynamic Activation of Ga Sites by Pt Dopant in Low-Temperature Liquid-Metal Catalysts |
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Authors: | Dr. Stephanie Lambie Dr. Krista G. Steenbergen Prof. Nicola Gaston |
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Affiliation: | 1. MacDiarmid Institute for Advanced Materials and Nanotechnology, Department of Physics, University of Auckland, Private Bag, 92019 Auckland, New Zealand;2. MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, PO Box 600, Wellington, New Zealand |
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Abstract: | Liquid GaPt catalysts with Pt concentrations as low as 1×10−4 atomic % have recently been identified as highly active for the oxidation of methanol and pyrogallol under mild reaction conditions. However, almost nothing is known about how liquid state catalysts support these significant improvements in activity. Here, ab initio molecular dynamics simulations are employed to examine GaPt catalysts in isolation and interacting with adsorbates. We find that persistent geometric features can exist in the liquid state, given the correct environment. We postulate that the Pt dopant may not be limited to direct involvement in catalysis of reactions, but rather that its presence can also enable Ga atoms to become catalytically active. |
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Keywords: | Ab Initio Calculations Gallium Nanocatalysis Platinum Structure–Activity Relationships |
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