Improved description of hematite surfaces by the SCAN functional

doi:10.1063/1.5134951

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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DOI: 10.1063/1.5134951

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Title: Improved description of hematite surfaces by the SCAN functional

Citation Formats

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

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

The Hematite ( α- Fe2O3) (0001) Surface: Evidence for Domains of Distinct Chemistry journal, August 1998

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

Energetics of MnO 2 polymorphs in density functional theory journal, January 2016

Oxygen pressure dependence of the α-Fe2O3(0001) surface structure journal, July 1999

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure journal, December 2001

Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations journal, September 2004

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

Ferryl ( Fe  O ) Termination of the Hematite α − F e 2 O 3 ( 0001 ) Surface journal, April 2005

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

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

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism journal, November 2018

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

Photoemission satellites and electronic structure of Fe 2 O 3 journal, November 1986

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

Photoelectrochemical Studies on Nanocrystalline Hematite Films journal, June 1994

Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications journal, September 2018

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

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Generalized Gradient Approximation Made Simple journal, October 1996

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

Effect of electron correlations on the electronic and magnetic structure of Ti-doped α -hematite journal, May 2004

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

Ab initio thermodynamics of oxide surfaces: O 2 on Fe 2 O 3 ( 0001 ) journal, May 2004

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

Performance of the strongly constrained and appropriately normed density functional for solid-state materials journal, June 2018

First-principles calculation of the structure and magnetic phases of hematite journal, April 2004

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

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

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

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

The Hematite ( α- Fe2O3) (0001) Surface: Evidence for Domains of Distinct Chemistry
journal, August 1998

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

Energetics of ${MnO}_{2}$ polymorphs in density functional theory
journal, January 2016

Oxygen pressure dependence of the α-Fe2O3(0001) surface structure
journal, July 1999

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure
journal, December 2001

Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations
journal, September 2004

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

Ferryl ( $Fe  O$ ) Termination of the Hematite $α − {F e_{2} O}_{3} (0001)$ Surface
journal, April 2005

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

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

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
journal, November 2018

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

Photoemission satellites and electronic structure of ${Fe}_{2}$ $O_{3}$
journal, November 1986

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

Photoelectrochemical Studies on Nanocrystalline Hematite Films
journal, June 1994

Evaluating transition metal oxides within DFT-SCAN and $SCAN + U$ frameworks for solar thermochemical applications
journal, September 2018

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

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Generalized Gradient Approximation Made Simple
journal, October 1996

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

Effect of electron correlations on the electronic and magnetic structure of Ti-doped $α$ -hematite
journal, May 2004

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

Ab initio thermodynamics of oxide surfaces: $O_{2}$ on ${Fe}_{2} O_{3} (0001)$
journal, May 2004

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

Performance of the strongly constrained and appropriately normed density functional for solid-state materials
journal, June 2018

First-principles calculation of the structure and magnetic phases of hematite
journal, April 2004

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

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