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Electronic Structure of Catalysis Intermediates by the G0W0 Approximation

Electronic Structure of Catalysis Intermediates by the G0W0 Approximation the local states at the surface is critical for determining cata- lytic efficiency. The chemical origin of surface states has been under debate for Fe O , one of the most studied materials for 2 3 water splitting [8–10]. There are two available hypotheses that have been suggested by experimentalists [11]. Accord- ing to one suggestion, the chemical origin of surface states is a reaction intermediate that adsorbs and generates a new chemical bond at the surface [11–15]. The second sugges- tion is that the surface states originate from surface oxy- gen vacancies that are responsible only for recombination [16–19]. If the latter is correct then we can eliminate unfa- vorable recombination by surface treatments such as Al O 2 3 coverage [12, 20, 21]. Otherwise, the surface states are an Electronic supplementary material The online version of this important part of the surface chemistry. article (doi:10.1007/s10562-016-1825-3) contains supplementary In order to rectify this controversy, a few theoretical stud- material, which is available to authorized users. ies have analyzed the electronic structure of the Fe O sur- 2 3 face [22–26]. Our recent study [27] as well as other studies Maytal Caspary Toroker maytalc@tx.technion.ac.il [23, 28] has identified the http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Catalysis Letters Springer Journals

Electronic Structure of Catalysis Intermediates by the G0W0 Approximation

Catalysis Letters , Volume 146 (10) – Aug 18, 2016

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References (61)

Publisher
Springer Journals
Copyright
Copyright © 2016 by Springer Science+Business Media New York
Subject
Chemistry; Catalysis; Industrial Chemistry/Chemical Engineering; Organometallic Chemistry; Physical Chemistry
ISSN
1011-372X
eISSN
1572-879X
DOI
10.1007/s10562-016-1825-3
Publisher site
See Article on Publisher Site

Abstract

the local states at the surface is critical for determining cata- lytic efficiency. The chemical origin of surface states has been under debate for Fe O , one of the most studied materials for 2 3 water splitting [8–10]. There are two available hypotheses that have been suggested by experimentalists [11]. Accord- ing to one suggestion, the chemical origin of surface states is a reaction intermediate that adsorbs and generates a new chemical bond at the surface [11–15]. The second sugges- tion is that the surface states originate from surface oxy- gen vacancies that are responsible only for recombination [16–19]. If the latter is correct then we can eliminate unfa- vorable recombination by surface treatments such as Al O 2 3 coverage [12, 20, 21]. Otherwise, the surface states are an Electronic supplementary material The online version of this important part of the surface chemistry. article (doi:10.1007/s10562-016-1825-3) contains supplementary In order to rectify this controversy, a few theoretical stud- material, which is available to authorized users. ies have analyzed the electronic structure of the Fe O sur- 2 3 face [22–26]. Our recent study [27] as well as other studies Maytal Caspary Toroker maytalc@tx.technion.ac.il [23, 28] has identified the

Journal

Catalysis LettersSpringer Journals

Published: Aug 18, 2016

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