Catalytic properties of doped Fe2O3 using DFT+U approach
Huu Chuong Nguyen a
a Institute of Chemical Research of Catalonia (ICIQ), Avda. Països Catalans 16, Tarragona, Spain
Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe September Meeting 2017 (NFM17)
SF1: Material and Device Innovations for the Practical Implementation of Solar Fuels (SolarFuel17)
Barcelona, Spain, 2017 September 4th - 9th
Organizers: Wilson Smith and Ki Tae Nam
Poster, Huu Chuong Nguyen, 061
Publication date: 20th June 2016

Hematite (α-Fe2O3) has interesting properties for a photoelectrochemical cell device since it is an inexpensive material for water splitting catalysis. It has been widely studied experimentally [1,2] and theoretically [3]. Its catalytic properties can be improved by doping it with various elements [4,5]. Standard DFT incorrectly predicts the band gap and geometrical properties of the bulk hematite but these discrepancies can be improved with DFT+U [4]. In this study we investigate the properties of doped hematite with divalent cations using DFT+U.

[1]        I. Sulania, J. Kaswan, V. Attatappa, R. K. Karn, D. C. Agarwal, and D. Kanjilal, in (2016), p. 120021.
[2]        C. Wu, P. Yin, X. Zhu, C. OuYang, and Y. Xie, J. Phys. Chem. B 110, 17806 (2006).
[3]        M. T. Nguyen, N. Seriani, S. Piccinin, and R. Gebauer, J. Chem. Phys. 140, (2014).
[4]        P. Liao, J. A. Keith, and E. A. Carter, J. Am. Chem. Soc. 134, 13296 (2012).
[5]        K. D. Malviya, D. Klotz, H. Dotan, D. Shlenkevich, A. Tsyganok, H. Mor, and A. Rothschild, J. Phys. Chem. C 121, 4206 (2017).

 

© FUNDACIO DE LA COMUNITAT VALENCIANA SCITO
We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info