Can we judge an oxide by its cover? The case of platinum over α-Fe2O3 from first principles

Physical Chemistry Chemical Physics : PCCP
Ofer Neufeld, Maytal Caspary Toroker

Abstract

Metal/metal-oxide interfaces appear in a wide variety of disciplines including electronics, corrosion, electrochemistry, and catalysis. Specifically, covering a metal-oxide with a metal is often thought to enhance solar energy absorption and to improve photocatalytic activity. For example, the platinum/hematite (Pt/α-Fe2O3) interface has demonstrated improved functionality. In order to advance our understanding of how metal coverage over an oxide helps performance, we characterize the geometry and electronic structure of the Pt/α-Fe2O3 interface. We investigate the interface using density functional theory +U, and find a stable crystallographic orientation relationship: Fe2O3(0001)[11[combining macron]00]∥Pt(111)[101[combining macron]] that agrees with experiment. Furthermore, there are significant changes in the electronic structure of α-Fe2O3 as a result of Pt coverage. We therefore suggest the concept of "judging" the electronic properties of an oxide only with its cover. Specifically, covering Fe2O3 with Pt reduces carrier effective mass and creates a continuum of states in the band gap. The former could be beneficial for catalytic activity, while the latter may cause surface recombination. In order to circumvent this probl...Continue Reading

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Citations

Feb 27, 2016·Journal of Chemical Theory and Computation·Ofer Neufeld, Maytal Caspary Toroker
May 2, 2016·The Journal of Chemical Physics·Ofer Neufeld, Maytal Caspary Toroker
Oct 24, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Nicola Seriani
Nov 18, 2017·Physical Chemistry Chemical Physics : PCCP·Xueqing ZhangAnja Bieberle-Hütter
Jun 6, 2018·The Journal of Chemical Physics·Agnes MahmoudCéline Dupont

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