Designing the electronic structure and reactivity of metal oxides through strain, d-band filling and oxidation state

Content Provider	Semantic Scholar
Author	Kitchin, John R. Salvador, Paul A.
Copyright Year	2011
Abstract	Metal oxides are used throughout catalysis as supports and active materials. Despite their ubiquity, it remains difficult to predict the reactivity of even model oxide surfaces. In stark contrast, there are well known correlations in metals and alloys for predicting their electronic structure and reactivity in terms of simple concepts such as strain, ligand effects and ensemble effects and the their effect on the electronic structure of the metals, particularly the d-band [1-3]. Effects of strain have been shown to be significant in oxide properties [4]. Oxides are notably more complex than metals; there are many more possible structures, oxides can tolerate nonstoichiometries in oxygen content that are simply not relevant in metals, and defect chemistry can dominate the electronic properties and reactivity in some cases. Nevertheless, the development of understanding in oxides analogous to that of metals is critical to enable the design of new materials at the nanoscale with desirable electronic structure and reactivity.
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Alternate Webpage(s)	http://www.nseresearch.org/2011/presentations/Day1_John_Kitchin~kitchin_strained_oxide_films.pdf
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Language	English
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Content Type	Text
Resource Type	Article