CaltechAUTHORS
  A Caltech Library Service

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

Meng, Xiangying and Qin, Gaowu and Goddard, William A., III and Li, Song and Pan, Haijun and Wen, Xiaohong and Qin, Yaokun and Zuo, Liang (2013) Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping. Journal of Physical Chemistry C, 117 (8). pp. 3779-3784. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20130611-101951854

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20130611-101951854

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp310740hDOIUNSPECIFIED
http://pubs.acs.org/doi/full/10.1021/jp310740hPublisherUNSPECIFIED
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
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.
Funders:
Funding AgencyGrant Number
NSF51001025
NSF51002026
Fundamental Research Funds for the Central Universities110810001
Fundamental Research Funds for the Central Universities110405003
Fundamental Research Funds for the Central UniversitiesN100702001
National 863 project2012AA030314
Program for New Century Excellent Talents in UniversityNCET-10-0272
Issue or Number:8
Record Number:CaltechAUTHORS:20130611-101951854
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20130611-101951854
Official Citation: Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping Xiangying Meng, Gaowu Qin, William A. Goddard, III, Song Li, Haijun Pan, Xiaohong Wen, Yaokun Qin, and Liang Zuo The Journal of Physical Chemistry C 2013 117 (8), 3779-3784
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:38890
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:11 Jun 2013 17:36
Last Modified:26 Nov 2019 11:15

Repository Staff Only: item control page