skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on January 10, 2021

Title: Improved description of hematite surfaces by the SCAN functional

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]
  1. International Research Center for Renewable Energy, State Key Laboratory of Multiphase Flow, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, People’s Republic of China
  2. Chemical Engineering and Technology, School of Environmental Science and Engineering, Key Laboratory of Subsurface Hydrology and Ecological Effects in Arid Region, Ministry of Education, Chang’an University, Xi’an 710064, China
  3. International Research Center for Renewable Energy, State Key Laboratory of Multiphase Flow, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, People’s Republic of China, Suzhou Academy of Xi’an Jiaotong University, Suzhou, Jiangsu 215123, People’s Republic of China
  4. Deparment of Chemistry, University of Southern California, Los Angeles, California 90089, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1582091
Grant/Contract Number:  
SC0014429
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 2; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Si, Yitao, Li, Mingtao, Zhou, Zhaohui, Liu, Maochang, and Prezhdo, Oleg. Improved description of hematite surfaces by the SCAN functional. United States: N. p., 2020. Web. doi:10.1063/1.5134951.
Si, Yitao, Li, Mingtao, Zhou, Zhaohui, Liu, Maochang, & Prezhdo, Oleg. Improved description of hematite surfaces by the SCAN functional. United States. doi:10.1063/1.5134951.
Si, Yitao, Li, Mingtao, Zhou, Zhaohui, Liu, Maochang, and Prezhdo, Oleg. Tue . "Improved description of hematite surfaces by the SCAN functional". United States. doi:10.1063/1.5134951.
@article{osti_1582091,
title = {Improved description of hematite surfaces by the SCAN functional},
author = {Si, Yitao and Li, Mingtao and Zhou, Zhaohui and Liu, Maochang and Prezhdo, Oleg},
abstractNote = {},
doi = {10.1063/1.5134951},
journal = {Journal of Chemical Physics},
number = 2,
volume = 152,
place = {United States},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 10, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study
journal, January 2019

  • Ulman, Kanchan; Poli, Emiliano; Seriani, Nicola
  • The Journal of Chemical Physics, Vol. 150, Issue 4
  • DOI: 10.1063/1.5047930

Adsorption technique for the treatment of As(V)-rich effluents
journal, June 1996

  • Singh, D. B.; Prasad, G.; Rupainwar, D. C.
  • Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 111, Issue 1-2
  • DOI: 10.1016/0927-7757(95)03468-4

Evaluation of photoassisted treatments for norfloxacin removal in water using mesoporous Fe2O3-TiO2 materials
journal, May 2019


Synthesis of Hematite (α-Fe 2 O 3 ) Nanorods:  Diameter-Size and Shape Effects on Their Applications in Magnetism, Lithium Ion Battery, and Gas Sensors
journal, September 2006

  • Wu, Changzheng; Yin, Ping; Zhu, Xi
  • The Journal of Physical Chemistry B, Vol. 110, Issue 36
  • DOI: 10.1021/jp0633906

Hybrid density functional theory band structure engineering in hematite
journal, June 2011

  • Pozun, Zachary D.; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 134, Issue 22
  • DOI: 10.1063/1.3598947

First-Principles Study of Photoinduced Water-Splitting on Fe 2 O 3
journal, June 2011

  • Hellman, Anders; Pala, Raj G. S.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 26
  • DOI: 10.1021/jp200751j

Why does NiOOH cocatalyst increase the oxygen evolution activity of α-Fe 2 O 3 ?
journal, January 2019

  • George, Kiran; Zhang, Xueqing; Bieberle-Hütter, Anja
  • The Journal of Chemical Physics, Vol. 150, Issue 4
  • DOI: 10.1063/1.5063771

Well-Ordered Transition Metal Oxide Layers in Model Catalysis – A Series of Case Studies
journal, December 2012

  • Kuhlenbeck, Helmut; Shaikhutdinov, Shamil; Freund, Hans-Joachim
  • Chemical Reviews, Vol. 113, Issue 6
  • DOI: 10.1021/cr300312n

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Why Silicon Doping Accelerates Electron Polaron Diffusion in Hematite
journal, December 2019

  • Zhou, Zhaohui; Long, Run; Prezhdo, Oleg V.
  • Journal of the American Chemical Society, Vol. 141, Issue 51
  • DOI: 10.1021/jacs.9b10109

The Iron Oxides Strike Back: From Biomedical Applications to Energy Storage Devices and Photoelectrochemical Water Splitting
journal, July 2011

  • Tartaj, Pedro; Morales, Maria P.; Gonzalez-Carreño, Teresita
  • Advanced Materials, Vol. 23, Issue 44
  • DOI: 10.1002/adma.201101368

Rationalizing accurate structure prediction in the meta-GGA SCAN functional
journal, July 2019


Fe adsorption on hematite (α-Fe 2 O 3 ) (0001) and magnetite (Fe 3 O 4 ) (111) surfaces
journal, October 2014

  • Pabisiak, Tomasz; Kiejna, Adam
  • The Journal of Chemical Physics, Vol. 141, Issue 13
  • DOI: 10.1063/1.4897204

Efficiency of solar water splitting using semiconductor electrodes
journal, November 2006


Surface terminations of hematite ( α -Fe 2 O 3 ) exposed to oxygen, hydrogen, or water: dependence on the density functional theory methodology
journal, June 2018

  • Wang, Richard B.; Hellman, Anders
  • Journal of Physics: Condensed Matter, Vol. 30, Issue 27
  • DOI: 10.1088/1361-648x/aac743

Insights into Current Limitations of Density Functional Theory
journal, August 2008


α-Fe2O3 Nanoflakes as an Anode Material for Li-Ion Batteries
journal, October 2007

  • Reddy, M. V.; Yu, T.; Sow, C. H.
  • Advanced Functional Materials, Vol. 17, Issue 15
  • DOI: 10.1002/adfm.200601186

Surface properties of clean and Au or Pd covered hematite (α-Fe 2 O 3 ) (0001)
journal, January 2012


Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars
journal, January 1980

  • Finger, Larry W.; Hazen, Robert M.
  • Journal of Applied Physics, Vol. 51, Issue 10
  • DOI: 10.1063/1.327451

Neutron Diffraction Study of Mesoporous and Bulk Hematite, α-Fe 2 O 3
journal, August 2008

  • Hill, A. H.; Jiao, F.; Bruce, P. G.
  • Chemistry of Materials, Vol. 20, Issue 15
  • DOI: 10.1021/cm800009s

Empty electron states in Fe 2 O 3 by ultraviolet inverse-photoemission spectroscopy
journal, November 1991


Initial water adsorption on hematite ( α -Fe 2 O 3 ) (0001): A DFT + U study
journal, March 2018

  • Wang, Richard B.; Hellman, Anders
  • The Journal of Chemical Physics, Vol. 148, Issue 9
  • DOI: 10.1063/1.5020358

Photo-driven oxidation of water on α-Fe 2 O 3 surfaces: An ab initio study
journal, February 2014

  • Nguyen, Manh-Thuong; Seriani, Nicola; Piccinin, Simone
  • The Journal of Chemical Physics, Vol. 140, Issue 6
  • DOI: 10.1063/1.4865103

Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes
journal, March 2011

  • Sivula, Kevin; Le Formal, Florian; Grätzel, Michael
  • ChemSusChem, Vol. 4, Issue 4
  • DOI: 10.1002/cssc.201000416

Photoelectrochemical Studies on Nanocrystalline Hematite Films
journal, June 1994

  • Bjoerksten, Ulrika; Moser, Jacques; Graetzel, Michael
  • Chemistry of Materials, Vol. 6, Issue 6
  • DOI: 10.1021/cm00042a026

A hematite-based photoelectrochemical platform for visible light-induced biosensing
journal, January 2015

  • Ryu, Gyeong Min; Lee, Minah; Choi, Da Som
  • Journal of Materials Chemistry B, Vol. 3, Issue 22
  • DOI: 10.1039/c5tb00478k

Surface chemistry and reactivity of α-MoO 3 toward methane: A SCAN-functional based DFT study
journal, July 2019

  • Zhang, Tianyu; Yang, Xiaofeng; Ge, Qingfeng
  • The Journal of Chemical Physics, Vol. 151, Issue 4
  • DOI: 10.1063/1.5113787

CO adsorption on small Au n ( n = 1–4) structures supported on hematite. II. Adsorption on the O-rich termination of α -Fe 2 O 3 (0001) surface
journal, January 2016

  • Pabisiak, Tomasz; Winiarski, Maciej J.; Kiejna, Adam
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940682

Iron oxide surfaces
journal, March 2016


Surface-Specific DFT + U Approach Applied to α-Fe 2 O 3 (0001)
journal, February 2016

  • Huang, Xu; Ramadugu, Sai Kumar; Mason, Sara E.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 9
  • DOI: 10.1021/acs.jpcc.5b12144

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems
journal, June 2017

  • Yao, Yi; Kanai, Yosuke
  • The Journal of Chemical Physics, Vol. 146, Issue 22
  • DOI: 10.1063/1.4984939

Mixed Termination of Hematite (α-Fe 2 O 3 )(0001) Surface
journal, November 2013

  • Kiejna, Adam; Pabisiak, Tomasz
  • The Journal of Physical Chemistry C, Vol. 117, Issue 46
  • DOI: 10.1021/jp406946s

Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional
journal, November 2018

  • Chakraborty, Arup; Dixit, Mudit; Aurbach, Doron
  • npj Computational Materials, Vol. 4, Issue 1
  • DOI: 10.1038/s41524-018-0117-4

A study of hyperfine interactions in the system (Fe 1-x Rh x ) 2 O 3 using the Mossbauer effect (Bonding parameters)
journal, October 1971


Water adsorption and dissociation on α-Fe 2 O 3 (0001): PBE+U calculations
journal, May 2013

  • Nguyen, Manh-Thuong; Seriani, Nicola; Gebauer, Ralph
  • The Journal of Chemical Physics, Vol. 138, Issue 19
  • DOI: 10.1063/1.4804999

Sn-Doped Hematite Nanostructures for Photoelectrochemical Water Splitting
journal, May 2011

  • Ling, Yichuan; Wang, Gongming; Wheeler, Damon A.
  • Nano Letters, Vol. 11, Issue 5
  • DOI: 10.1021/nl200708y

Quantitative Structural Studies Of Corundum and Rocksalt Oxide Surfaces
journal, December 2012


Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015


Bulk and surface phases of iron oxides in an oxygen and water atmosphere at low pressure
journal, January 2001

  • Ketteler, Guido; Weiss, Werner; Ranke, Wolfgang
  • Physical Chemistry Chemical Physics, Vol. 3, Issue 6
  • DOI: 10.1039/b009288f