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Published February 28, 2013 | public
Journal Article

Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping

Abstract

To investigate the influence of the Morin transition on the photoelectrochemical (PEC) activity of hematite, electronic properties in different magnetic phases were studied on the basis of the first-principles calculations within the GGA+U approximation. The results show that the effective electron mass in the (0001) plane changes remarkably due to the spin–flop transition, while the effective electron masses in other Miller planes are not sensitive to the spin orientation around irons. The electronic structure calculations of Sn-doped hematite predict that the improved PEC activities of Sn-doped hematite are proved to arise from a shrinking of the band gap, decreasing of the effective electron mass, and thus enhanced electronic conductivity. More interestingly, the heavier doping of Sn (≥16.7 atom %) in hematite would induce a new level between the valence band maximum (VBM) and Fermi level E_F, which facilitates its PEC activity of visible light water splitting.

Additional Information

© 2013 American Chemical Society. Received: October 30, 2012. Revised: January 29, 2013. Published: February 1, 2013. The authors gratefully acknowledge financial support by National Natural Science Foundation (Nos. 51001025 and 51002026), the Fundamental Research Funds for the Central Universities (Nos. 110810001, 110405003, and N100702001), and National 863 project (2012AA030314). The corresponding author (G.Q.) appreciates the Program for New Century Excellent Talents in University (No. NCET-10-0272). The authors declare no competing financial interest.

Additional details

Created:
August 19, 2023
Modified:
October 24, 2023