Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides

Xu, Zhongnan; Kitchin, John R.

doi:10.1063/1.4914093

Title: Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides

Authors:

Xu, Zhongnan ^[1];

^[1]

Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave, Pittsburgh, Pennsylvania 15213, USA

Publication Date:: Sat Mar 14 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228240

Grant/Contract Number:: SC0004031

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 10; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Xu, Zhongnan, and Kitchin, John R. Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4914093.

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                    Xu, Zhongnan, & Kitchin, John R. Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides.  United States.  https://doi.org/10.1063/1.4914093

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                    Xu, Zhongnan, and Kitchin, John R. Sat .  
"Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides".  United States.  https://doi.org/10.1063/1.4914093.

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@article{osti_1228240,

  title        = {Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides},

  author       = {Xu, Zhongnan and Kitchin, John R.},

  abstractNote = {},

  doi          = {10.1063/1.4914093},

  journal      = {Journal of Chemical Physics},

  number       = 10,

  volume       = 142,

  place        = {United States},

  year         = {Sat Mar 14 00:00:00 EDT 2015},

  month        = {Sat Mar 14 00:00:00 EDT 2015}

}

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Title: Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Electrochemical Photolysis of Water at a Semiconductor Electrode journal, July 1972

Electrooxidation of Methanol at SnO x –Pt Interface: A Tunable Activity of Tin Oxide Nanoparticles journal, October 2012

Optimizing Perovskites for the Water-Splitting Reaction journal, December 2011

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides journal, October 2009

Projector augmented-wave method journal, December 1994

Catalysis by doped oxides: CO oxidation by AuxCe1−xO2 journal, January 2007

Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO 2 (110) journal, December 2012

Catalysis by Doped Oxides journal, December 2012

Effects of strain, d -band filling, and oxidation state on the surface electronic structure and reactivity of 3 d perovskite surfaces journal, August 2012

Ligand-field theory journal, January 1957

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Factors Controlling the Reactivity of Catalytically Active Monolayers on Metal Substrates journal, April 2013

Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global? journal, August 2011

Measuring and Relating the Electronic Structures of Nonmodel Supported Catalytic Materials to Their Performance journal, February 2009

Effects of d -band shape on the surface reactivity of transition-metal alloys journal, March 2014

The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis journal, June 2010

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations journal, May 2007

CO Chemisorption at Metal Surfaces and Overlayers journal, March 1996

Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces journal, July 2014

Interfacial Effects in Iron-Nickel Hydroxide-Platinum Nanoparticles Enhance Catalytic Oxidation journal, May 2014

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles journal, October 2011

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction journal, January 2014

New solid-state table: estimating d-band characteristics for transition metal atoms journal, June 2010

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution journal, August 2011

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis journal, August 2012

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Effects of strain, d -band filling, and oxidation state on the bulk electronic structure of cubic 3 d perovskites journal, September 2011

Controlling Selectivity in the Chlorine Evolution Reaction over RuO 2 -Based Catalysts journal, August 2014

Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces journal, April 2012

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces journal, March 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2 journal, July 2014

Why gold is the noblest of all the metals journal, July 1995

Special points for Brillouin-zone integrations journal, June 1976

Understanding Strain and Ligand Effects in Hydrogen Evolution over Pd(111) Surfaces journal, February 2014

A Linear Response DFT+ U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides journal, February 2015

Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction journal, November 2011

Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites journal, November 2014

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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

The Catalyst Genome journal, December 2012

A high-performance cathode for the next generation of solid-oxide fuel cells journal, September 2004

Low-temperature oxidation of CO catalysed by Co3O4 nanorods journal, April 2009

Electronic Structure Effects in Transition Metal Surface Chemistry journal, November 2013

Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces journal, October 2004

Identification of Sulfur-Tolerant Bimetallic Surfaces Using DFT Parametrized Models and Atomistic Thermodynamics journal, February 2011

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors journal, January 2011

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals journal, June 2004

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode journal, November 2004

Oxidation energies of transition metal oxides within the GGA + U framework journal, May 2006

Towards the computational design of solid catalysts journal, April 2009

Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study journal, January 2010

DFT Studies of Oxygen Vacancies on Undoped and Doped La 2 O 3 Surfaces journal, June 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972

Electrooxidation of Methanol at SnO _x –Pt Interface: A Tunable Activity of Tin Oxide Nanoparticles
journal, October 2012

Optimizing Perovskites for the Water-Splitting Reaction
journal, December 2011

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides
journal, October 2009

Projector augmented-wave method
journal, December 1994

Catalysis by doped oxides: CO oxidation by AuxCe1−xO2
journal, January 2007

Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO ₂ (110)
journal, December 2012

Catalysis by Doped Oxides
journal, December 2012

Effects of strain, d -band filling, and oxidation state on the surface electronic structure and reactivity of 3 d perovskite surfaces
journal, August 2012

Ligand-field theory
journal, January 1957

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Factors Controlling the Reactivity of Catalytically Active Monolayers on Metal Substrates
journal, April 2013

Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?
journal, August 2011

Measuring and Relating the Electronic Structures of Nonmodel Supported Catalytic Materials to Their Performance
journal, February 2009

Effects of $d$ -band shape on the surface reactivity of transition-metal alloys
journal, March 2014

The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis
journal, June 2010

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
journal, May 2007

CO Chemisorption at Metal Surfaces and Overlayers
journal, March 1996

Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces
journal, July 2014

Interfacial Effects in Iron-Nickel Hydroxide-Platinum Nanoparticles Enhance Catalytic Oxidation
journal, May 2014

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction
journal, January 2014

New solid-state table: estimating d-band characteristics for transition metal atoms
journal, June 2010

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution
journal, August 2011

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
journal, August 2012

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Effects of strain, d -band filling, and oxidation state on the bulk electronic structure of cubic 3 d perovskites
journal, September 2011

Controlling Selectivity in the Chlorine Evolution Reaction over RuO ₂ -Based Catalysts
journal, August 2014

Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces
journal, April 2012

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
journal, March 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2
journal, July 2014

Why gold is the noblest of all the metals
journal, July 1995

Special points for Brillouin-zone integrations
journal, June 1976

Understanding Strain and Ligand Effects in Hydrogen Evolution over Pd(111) Surfaces
journal, February 2014

A Linear Response DFT+ U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides
journal, February 2015

Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction
journal, November 2011

Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
journal, November 2014

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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

The Catalyst Genome
journal, December 2012

A high-performance cathode for the next generation of solid-oxide fuel cells
journal, September 2004

Low-temperature oxidation of CO catalysed by Co₃O₄ nanorods
journal, April 2009

Electronic Structure Effects in Transition Metal Surface Chemistry
journal, November 2013

Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces
journal, October 2004

Identification of Sulfur-Tolerant Bimetallic Surfaces Using DFT Parametrized Models and Atomistic Thermodynamics
journal, February 2011

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
journal, January 2011

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals
journal, June 2004

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

Towards the computational design of solid catalysts
journal, April 2009

Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study
journal, January 2010

DFT Studies of Oxygen Vacancies on Undoped and Doped La ₂ O ₃ Surfaces
journal, June 2010