Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; Waluyo, Iradwikanari; Stacchiola, Dario J.; Boscoboinik, J. Anibal; Lu, Deyu

doi:10.1007/s11244-016-0704-x

Title: Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

Abstract

Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here we carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicatemore »« less

Authors:

Wang, Mengen ^[1]; Zhong, Jian -Qiang ^[2]; Kestell, John ^[2]; Waluyo, Iradwikanari ^[2]; Stacchiola, Dario J. ^[2]; Boscoboinik, J. Anibal ^[2]; Lu, Deyu ^[2]

Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., Stony Brook, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: 2016-09-12

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1328366

Report Number(s):: BNL-112657-2016-JA
Journal ID: ISSN 1022-5528; R&D Project: 16068; KC0403020

Grant/Contract Number:: SC00112704

Resource Type:: Accepted Manuscript

Journal Name:: Topics in Catalysis

Additional Journal Information:: Journal Name: Topics in Catalysis; Journal ID: ISSN 1022-5528

Publisher:: Springer

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 2D zeolites; charge transfer; surface and interface dipoles; energy level shift; density functional theory; in situ x-ray photoelectron spectroscopy

Citation Formats


                    Wang, Mengen, Zhong, Jian -Qiang, Kestell, John, Waluyo, Iradwikanari, Stacchiola, Dario J., Boscoboinik, J. Anibal, and Lu, Deyu. Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles.  United States: N. p., 2016. 
Web.  doi:10.1007/s11244-016-0704-x.

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                    Wang, Mengen, Zhong, Jian -Qiang, Kestell, John, Waluyo, Iradwikanari, Stacchiola, Dario J., Boscoboinik, J. Anibal, & Lu, Deyu. Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles.  United States.  https://doi.org/10.1007/s11244-016-0704-x

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                    Wang, Mengen, Zhong, Jian -Qiang, Kestell, John, Waluyo, Iradwikanari, Stacchiola, Dario J., Boscoboinik, J. Anibal, and Lu, Deyu. Mon .  
"Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles".  United States.  https://doi.org/10.1007/s11244-016-0704-x.  https://www.osti.gov/servlets/purl/1328366.

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@article{osti_1328366,

  title        = {Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles},

  author       = {Wang, Mengen and Zhong, Jian -Qiang and Kestell, John and Waluyo, Iradwikanari and Stacchiola, Dario J. and Boscoboinik, J. Anibal and Lu, Deyu},

  abstractNote = {Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here we carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.},

  doi          = {10.1007/s11244-016-0704-x},

  journal      = {Topics in Catalysis},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {9}

}

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Title: Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

Abstract

Citation Formats

Studying two-dimensional zeolites with the tools of surface science: MFI nanosheets on Au(111) journal, February 2017

Generalized Gradient Approximation Made Simple journal, October 1996

Growth and Structure of Crystalline Silica Sheet on Ru(0001) journal, September 2010

Preparation and characterization of atomically flat and ordered silica films on a Pd(100) surface journal, April 2008

CO adsorption on a silica bilayer supported on Ru(0001) journal, June 2016

Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001) journal, February 2012

Exchangelike Effects for Closed-Shell Adsorbates: Interface Dipole and Work Function journal, August 2002

Van der Waals density functionals applied to solids journal, May 2011

Observation of a novel high density 3O(2 × 2) structure on Ru(001) journal, December 1997

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O journal, October 1989

Understanding silica-supported metal catalysts: Pd/silica as a case study journal, October 2003

Growth of single-crystal SiO2 film on Ni(111) surface journal, March 2002

Testing several recent van der Waals density functionals for layered structures journal, August 2014

Proof that ∂ E ∂ n i = ε in density-functional theory journal, December 1978

Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems journal, October 2005

Reducing the Metal Work Function beyond Pauli Pushback: A Computational Investigation of Tetrathiafulvalene and Viologen on Coinage Metal Surfaces journal, December 2008

Adsorbate induced reconstruction by strong chemisorption: Ru(001)p(2×2)-O journal, November 1989

Permeation of a Single-Layer SiO 2 Membrane and Chemistry in Confined Space journal, June 2014

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra journal, January 2012

Oxidation of the Ru(0001) surface covered by weakly bound, ultrathin silicate films journal, April 2016

Exploring Zeolite Chemistry with the Tools of Surface Science: Challenges, Opportunities, and Limitations journal, September 2014

The Electronic Factor in Alkane Oxidation Catalysis journal, January 2015

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Influence of electrostatic fields on molecular electronic structure: insights for interfacial charge transfer journal, January 2010

Effect of the damping function in dispersion corrected density functional theory journal, March 2011

Reactivity of Oxide Precursor States on Ru(0001) journal, July 2006

Energy Level Realignment in Weakly Interacting Donor–Acceptor Binary Molecular Networks journal, January 2014

Synthesis and Structure of Ultrathin Aluminosilicate Films journal, November 2006

Preparation of silica films on Ru(0001): A LEEM/PEEM study journal, January 2016

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

Universal energy-level alignment of molecules on metal oxides journal, November 2011

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

Simultaneous Control of Surface Potential and Wetting of Solids with Chemisorbed Multifunctional Ligands journal, June 1997

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

Physisorption-Based Charge Transfer in Two-Dimensional SnS 2 for Selective and Reversible NO 2 Gas Sensing journal, September 2015

Structure and Stability of a High-Coverage ( 1 × 1 ) Oxygen Phase on Ru(0001) journal, October 1996

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional journal, January 2014

Characterization of Various Oxygen Species on an Oxide Surface: RuO 2 (110) † journal, May 2001

Electronic and vibrational properties of ultrathin Si O 2 films grown on Mo(112) journal, September 2005

First-principles study of the interaction and charge transfer between graphene and metals journal, May 2009

Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Two-Dimensional Network of SiO 4 Tetrahedra journal, August 2005

Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach journal, June 2013

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal, January 2006

Ultrathin Silica Films on Metals: The Long and Winding Road to Understanding the Atomic Structure journal, November 2012

Modeling Zeolites with Metal-Supported Two-Dimensional Aluminosilicate Films journal, April 2012

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

Adsorption of Au and Pd on Ruthenium-Supported Bilayer Silica journal, August 2014

Oxidation and Reduction under Cover: Chemistry at the Confined Space between Ultrathin Nanoporous Silicates and Ru(0001) journal, April 2016

Distance Dependence of Electron Tunneling through Self-Assembled Monolayers Measured by Conducting Probe Atomic Force Microscopy: Unsaturated versus Saturated Molecular Junctions journal, March 2002

Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces journal, April 2014

Understanding Silica-Supported Metal Catalysts: Pd/Silica as a Case Study. journal, February 2004

Synthesis and Structure of Ultrathin Aluminosilicate Films. journal, January 2007

High-resolution X-ray luminescence extension imaging journal, February 2021

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O journal, October 1989

Ionization‐Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds journal, March 2019

Wasserbildung unter dünnen Silika-Filmen: Echtzeitbeobachtung einer chemischen Reaktion in einem physikalisch eingegrenzten Raum journal, June 2018

Water Formation under Silica Thin Films: Real-Time Observation of a Chemical Reaction in a Physically Confined Space journal, June 2018

Extent of Fock-exchange mixing for a hybrid van der Waals density functional? journal, May 2018

Chemistry in confined space through the eyes of surface science—2D porous materials journal, December 2018

Selective Catalytic Transfer Hydrogenolysis of Glycerol to 2-Isopropoxy-Propan-1-Ol over Noble Metal Ion-Exchanged Mordenite Zeolite journal, October 2019

Studying two-dimensional zeolites with the tools of surface science: MFI nanosheets on Au(111)
journal, February 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

Growth and Structure of Crystalline Silica Sheet on Ru(0001)
journal, September 2010

Preparation and characterization of atomically flat and ordered silica films on a Pd(100) surface
journal, April 2008

CO adsorption on a silica bilayer supported on Ru(0001)
journal, June 2016

Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001)
journal, February 2012

Exchangelike Effects for Closed-Shell Adsorbates: Interface Dipole and Work Function
journal, August 2002

Van der Waals density functionals applied to solids
journal, May 2011

Observation of a novel high density 3O(2 × 2) structure on Ru(001)
journal, December 1997

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O
journal, October 1989

Understanding silica-supported metal catalysts: Pd/silica as a case study
journal, October 2003

Growth of single-crystal SiO2 film on Ni(111) surface
journal, March 2002

Testing several recent van der Waals density functionals for layered structures
journal, August 2014

Proof that $\frac{\partial E}{\partial n_{i}} = ε$ in density-functional theory
journal, December 1978

Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems
journal, October 2005

Reducing the Metal Work Function beyond Pauli Pushback: A Computational Investigation of Tetrathiafulvalene and Viologen on Coinage Metal Surfaces
journal, December 2008

Adsorbate induced reconstruction by strong chemisorption: Ru(001)p(2×2)-O
journal, November 1989

Permeation of a Single-Layer SiO ₂ Membrane and Chemistry in Confined Space
journal, June 2014

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra
journal, January 2012

Oxidation of the Ru(0001) surface covered by weakly bound, ultrathin silicate films
journal, April 2016

Exploring Zeolite Chemistry with the Tools of Surface Science: Challenges, Opportunities, and Limitations
journal, September 2014

The Electronic Factor in Alkane Oxidation Catalysis
journal, January 2015

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Influence of electrostatic fields on molecular electronic structure: insights for interfacial charge transfer
journal, January 2010

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

Reactivity of Oxide Precursor States on Ru(0001)
journal, July 2006

Energy Level Realignment in Weakly Interacting Donor–Acceptor Binary Molecular Networks
journal, January 2014

Synthesis and Structure of Ultrathin Aluminosilicate Films
journal, November 2006

Preparation of silica films on Ru(0001): A LEEM/PEEM study
journal, January 2016

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

Universal energy-level alignment of molecules on metal oxides
journal, November 2011

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

Simultaneous Control of Surface Potential and Wetting of Solids with Chemisorbed Multifunctional Ligands
journal, June 1997

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

Physisorption-Based Charge Transfer in Two-Dimensional SnS ₂ for Selective and Reversible NO ₂ Gas Sensing
journal, September 2015

Structure and Stability of a High-Coverage $(1 \times 1)$ Oxygen Phase on Ru(0001)
journal, October 1996

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
journal, January 2014

Characterization of Various Oxygen Species on an Oxide Surface: RuO ₂ (110) ^†
journal, May 2001

Electronic and vibrational properties of ultrathin $Si O_{2}$ films grown on Mo(112)
journal, September 2005

First-principles study of the interaction and charge transfer between graphene and metals
journal, May 2009

Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Two-Dimensional Network of ${SiO}_{4}$ Tetrahedra
journal, August 2005

Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach
journal, June 2013

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

Ultrathin Silica Films on Metals: The Long and Winding Road to Understanding the Atomic Structure
journal, November 2012

Modeling Zeolites with Metal-Supported Two-Dimensional Aluminosilicate Films
journal, April 2012

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Adsorption of Au and Pd on Ruthenium-Supported Bilayer Silica
journal, August 2014

Oxidation and Reduction under Cover: Chemistry at the Confined Space between Ultrathin Nanoporous Silicates and Ru(0001)
journal, April 2016

Distance Dependence of Electron Tunneling through Self-Assembled Monolayers Measured by Conducting Probe Atomic Force Microscopy: Unsaturated versus Saturated Molecular Junctions
journal, March 2002

Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces
journal, April 2014

Understanding Silica-Supported Metal Catalysts: Pd/Silica as a Case Study.
journal, February 2004

Synthesis and Structure of Ultrathin Aluminosilicate Films.
journal, January 2007

High-resolution X-ray luminescence extension imaging
journal, February 2021

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O
journal, October 1989

Ionization‐Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds
journal, March 2019

Wasserbildung unter dünnen Silika-Filmen: Echtzeitbeobachtung einer chemischen Reaktion in einem physikalisch eingegrenzten Raum
journal, June 2018

Water Formation under Silica Thin Films: Real-Time Observation of a Chemical Reaction in a Physically Confined Space
journal, June 2018

Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
journal, May 2018

Chemistry in confined space through the eyes of surface science—2D porous materials
journal, December 2018

Selective Catalytic Transfer Hydrogenolysis of Glycerol to 2-Isopropoxy-Propan-1-Ol over Noble Metal Ion-Exchanged Mordenite Zeolite
journal, October 2019