Reducibility of ZrO2/Pt3Zr and ZrO2/Pt 2D films compared to bulk zirconia: a DFT+U study of oxygen removal and H2 adsorption
作者： Antonio Ruiz Puigdollers , Gianfranco Pacchioni
DOI: 10.1039/C7NR01904A
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摘要: Oxide reducibility is an important property that determines the chemical and physical behavior of materials under working conditions. Zirconia a non-reducible oxide exhibits high resistance to loss oxygen low reactivity towards hydrogen, two typical processes involved in reduction. can change substantially by nanostructuring (e.g. formation nanoparticles). In this study, we investigate theoretically means DFT+U calculations including dispersion interactions properties 2D zirconia films supported on Pt3Zr alloy Pt metal surfaces, systems recently prepared experimentally. The results show ZrO2 ultrathin behave very differently from corresponding bulk oxide, with energy vacancies, clear tendency split H2 molecule homolytically direct reduction oxide. comparison free-standing shows these peculiar are not due nanostructure, but rather presence support metal/oxide interface. provide evidence for uncommon oxides.
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