Improved description of hematite surfaces by the SCAN functional

doi:10.1063/1.5134951

This content will become publicly available on January 10, 2021

Title: Improved description of hematite surfaces by the SCAN functional

Authors:

Si, Yitao ^[1];

^[1];

^[2];

^[3];

^[4]

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
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
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
Deparment of Chemistry, University of Southern California, Los Angeles, California 90089, USA

Publication Date:: 2020-01-14

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.

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                    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.

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                    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.

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@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}

}

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Similar Records

This content will become publicly available on January 10, 2021

Title: Improved description of hematite surfaces by the SCAN functional

Citation Formats

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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A comparative study on structural and electronic properties and formation energy of bulk α-Fe2O3 using first-principles calculations with different density functionals journal, February 2016

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

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

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

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

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

Determination of photoelectrochemical water oxidation intermediates on haematite electrode surfaces using operando infrared spectroscopy journal, July 2016

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

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

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

Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study
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Adsorption technique for the treatment of As(V)-rich effluents
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Evaluation of photoassisted treatments for norfloxacin removal in water using mesoporous Fe2O3-TiO2 materials
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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
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Hybrid density functional theory band structure engineering in hematite
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First-Principles Study of Photoinduced Water-Splitting on Fe ₂ O ₃
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Why does NiOOH cocatalyst increase the oxygen evolution activity of α-Fe 2 O 3 ?
journal, January 2019

Well-Ordered Transition Metal Oxide Layers in Model Catalysis – A Series of Case Studies
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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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Why Silicon Doping Accelerates Electron Polaron Diffusion in Hematite
journal, December 2019

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

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

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

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

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

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

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

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

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

Photoelectrochemical Studies on Nanocrystalline Hematite Films
journal, June 1994

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

A comparative study on structural and electronic properties and formation energy of bulk α-Fe2O3 using first-principles calculations with different density functionals
journal, February 2016

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

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

Iron oxide surfaces
journal, March 2016

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

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

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

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

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

Determination of photoelectrochemical water oxidation intermediates on haematite electrode surfaces using operando infrared spectroscopy
journal, July 2016

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

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

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