Stabilization of Oxidized Copper Nanoclusters in Confined Spaces

Akter, Nusnin; Wang, Mengen; Zhong, Jian-Qiang; Liu, Zongyuan; Kim, Taejin; Lu, Deyu; Boscoboinik, J. Anibal; Stacchiola, Dario J.

doi:10.1007/s11244-017-0879-9

Title: Stabilization of Oxidized Copper Nanoclusters in Confined Spaces

Abstract

Copper is an important industrial catalyst. The ability to manipulate the oxidation state of copper clusters in a controlled way is critical to understanding structure–reactivity relations of copper catalysts at the molecular level. Experimentally, cupric oxide surfaces or even small domains can only be stabilized at elevated temperatures and in the presence of oxygen, as copper can be easily reduced under reaction conditions. Herein bilayer silica films grown on a metallic substrate are used to trap diluted copper oxide clusters. By combining in situ experiments with first principles calculations, it is found that the confined space created by the silica film leads to an increase in the energy barrier for Cu diffusion. Dispersed copper atoms trapped by the silica film can be easily oxidized by surface oxygen chemisorbed on the metallic substrate, which results in the formation and stabilization of Cu²⁺ cations.

Authors:

Akter, Nusnin ^[1]; Wang, Mengen ^[1]; Zhong, Jian-Qiang ^[2]; Liu, Zongyuan ^[2]; Kim, Taejin ^[3]; Lu, Deyu ^[2]; Boscoboinik, J. Anibal ^[2]; Stacchiola, Dario J. ^[2]

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

Publication Date:: Thu Jan 04 00:00:00 EST 2018

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

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

OSTI Identifier:: 1425038

Report Number(s):: BNL-200027-2018-JAAM
Journal ID: ISSN 1022-5528

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Topics in Catalysis

Additional Journal Information:: Journal Volume: 61; Journal Issue: 5-6; Journal ID: ISSN 1022-5528

Publisher:: Springer

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Akter, Nusnin, Wang, Mengen, Zhong, Jian-Qiang, Liu, Zongyuan, Kim, Taejin, Lu, Deyu, Boscoboinik, J. Anibal, and Stacchiola, Dario J. Stabilization of Oxidized Copper Nanoclusters in Confined Spaces.  United States: N. p., 2018. 
Web.  doi:10.1007/s11244-017-0879-9.

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                    Akter, Nusnin, Wang, Mengen, Zhong, Jian-Qiang, Liu, Zongyuan, Kim, Taejin, Lu, Deyu, Boscoboinik, J. Anibal, & Stacchiola, Dario J. Stabilization of Oxidized Copper Nanoclusters in Confined Spaces.  United States.  https://doi.org/10.1007/s11244-017-0879-9

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                    Akter, Nusnin, Wang, Mengen, Zhong, Jian-Qiang, Liu, Zongyuan, Kim, Taejin, Lu, Deyu, Boscoboinik, J. Anibal, and Stacchiola, Dario J. Thu .  
"Stabilization of Oxidized Copper Nanoclusters in Confined Spaces".  United States.  https://doi.org/10.1007/s11244-017-0879-9.  https://www.osti.gov/servlets/purl/1425038.

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@article{osti_1425038,

  title        = {Stabilization of Oxidized Copper Nanoclusters in Confined Spaces},

  author       = {Akter, Nusnin and Wang, Mengen and Zhong, Jian-Qiang and Liu, Zongyuan and Kim, Taejin and Lu, Deyu and Boscoboinik, J. Anibal and Stacchiola, Dario J.},

  abstractNote = {Copper is an important industrial catalyst. The ability to manipulate the oxidation state of copper clusters in a controlled way is critical to understanding structure–reactivity relations of copper catalysts at the molecular level. Experimentally, cupric oxide surfaces or even small domains can only be stabilized at elevated temperatures and in the presence of oxygen, as copper can be easily reduced under reaction conditions. Herein bilayer silica films grown on a metallic substrate are used to trap diluted copper oxide clusters. By combining in situ experiments with first principles calculations, it is found that the confined space created by the silica film leads to an increase in the energy barrier for Cu diffusion. Dispersed copper atoms trapped by the silica film can be easily oxidized by surface oxygen chemisorbed on the metallic substrate, which results in the formation and stabilization of Cu2+ cations.},

  doi          = {10.1007/s11244-017-0879-9},

  journal      = {Topics in Catalysis},

  number       = 5-6,

  volume       = 61,

  place        = {United States},

  year         = {Thu Jan 04 00:00:00 EST 2018},

  month        = {Thu Jan 04 00:00:00 EST 2018}

}

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https://doi.org/10.1007/s11244-017-0879-9

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Cited by: 11 works

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Figures / Tables:

Figure 1.: Auger Spectroscopy of (from top to bottom) Ru(0001) (green), oxygen pre-covered Ru(0001) (black), silica/O/Ru(0001) (blue) and Cu/silica/O/Ru(0001) (red). In the bottom inserted box is the zoom-in spectra of the region showing the presence of ~1% ML of copper.

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Works referenced in this record:

Charge self-regulation upon changing the oxidation state of transition metals in insulators
journal, June 2008

Raebiger, Hannes; Lany, Stephan; Zunger, Alex
Nature, Vol. 453, Issue 7196
DOI: 10.1038/nature07009

A Large-Area Transferable Wide Band Gap 2D Silicon Dioxide Layer
journal, July 2016

Büchner, Christin; Wang, Zhu-Jun; Burson, Kristen M.
ACS Nano, Vol. 10, Issue 8
DOI: 10.1021/acsnano.6b03929

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
journal, January 2008

Gokhale, Amit A.; Dumesic, James A.; Mavrikakis, Manos
Journal of the American Chemical Society, Vol. 130, Issue 4
DOI: 10.1021/ja0768237

A study of Ru(0001) and Rh(111) surfaces using LEED and Auger electron spectroscopy
journal, June 1970

Grant, J. T.; Haas, T. W.
Surface Science, Vol. 21, Issue 1
DOI: 10.1016/0039-6028(70)90064-6

Catalytic Oxidation of Carbon Monoxide over Transition Metal Oxides
journal, December 2010

Royer, Sébastien; Duprez, Daniel
ChemCatChem, Vol. 3, Issue 1
DOI: 10.1002/cctc.201000378

Dynamic multinuclear sites formed by mobilized copper ions in NO _x selective catalytic reduction
journal, August 2017

Paolucci, Christopher; Khurana, Ishant; Parekh, Atish A.
Science, Vol. 357, Issue 6354
DOI: 10.1126/science.aan5630

Recent advances in catalytic hydrogenation of carbon dioxide
journal, January 2011

Wang, Wei; Wang, Shengping; Ma, Xinbin
Chemical Society Reviews, Vol. 40, Issue 7
DOI: 10.1039/c1cs15008a

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

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

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

Schlexer, Philomena; Pacchioni, Gianfranco; Włodarczyk, Radosław
Surface Science, Vol. 648
DOI: 10.1016/j.susc.2015.10.027

Interactions of CO molecules adsorbed on oxidised Cu(111) and Cu(110)
journal, November 1983

Hollins, P.; Pritchard, J.
Surface Science, Vol. 134, Issue 1
DOI: 10.1016/0039-6028(83)90313-8

Electronic and optical properties of Cu, CuO and Cu ₂ O studied by electron spectroscopy
journal, April 2012

Tahir, Dahlang; Tougaard, Sven
Journal of Physics: Condensed Matter, Vol. 24, Issue 17
DOI: 10.1088/0953-8984/24/17/175002

CO adsorption and dissociation on Ru(0001) at elevated pressures
journal, February 2013

Starr, David E.; Bluhm, Hendrik
Surface Science, Vol. 608
DOI: 10.1016/j.susc.2012.10.014

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems
journal, July 2017

Zhong, Jian-Qiang; Wang, Mengen; Akter, Nusnin
Nature Communications, Vol. 8, Issue 1
DOI: 10.1038/ncomms16118

Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional
journal, October 2015

Ma, Xiufang; Genest, Alexander; Spanu, Leonardo
Computational and Theoretical Chemistry, Vol. 1069
DOI: 10.1016/j.comptc.2015.07.013

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

Pfnür, H.; Held, G.; Lindroos, M.
Surface Science, Vol. 220, Issue 1
DOI: 10.1016/0039-6028(89)90462-7

Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO $_{2}$ films
journal, March 2014

Kaden, William E.; Büchner, Christin; Lichtenstein, Leonid
Physical Review B, Vol. 89, Issue 11
DOI: 10.1103/PhysRevB.89.115436

Tuning the Properties of Copper-Based Catalysts Based on Molecular in Situ Studies of Model Systems
journal, June 2015

Stacchiola, Darío J.
Accounts of Chemical Research, Vol. 48, Issue 7
DOI: 10.1021/acs.accounts.5b00200

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

Berland, Kristian; Hyldgaard, Per
Physical Review B, Vol. 89, Issue 3
DOI: 10.1103/PhysRevB.89.035412

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

Björkman, Torbjörn
The Journal of Chemical Physics, Vol. 141, Issue 7
DOI: 10.1063/1.4893329

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
Computational Materials Science, Vol. 36, Issue 3
DOI: 10.1016/j.commatsci.2005.04.010

Catalyst Chemical State during CO Oxidation Reaction on Cu(111) Studied with Ambient-Pressure X-ray Photoelectron Spectroscopy and Near Edge X-ray Adsorption Fine Structure Spectroscopy
journal, August 2015

Eren, Baran; Heine, Christian; Bluhm, Hendrik
Journal of the American Chemical Society, Vol. 137, Issue 34
DOI: 10.1021/jacs.5b07451

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

Emmez, Emre; Yang, Bing; Shaikhutdinov, Shamil
The Journal of Physical Chemistry C, Vol. 118, Issue 50
DOI: 10.1021/jp503253a

Redox-Mediated Reconstruction of Copper during Carbon Monoxide Oxidation
journal, July 2014

Xu, Fang; Mudiyanselage, Kumudu; Baber, Ashleigh E.
The Journal of Physical Chemistry C, Vol. 118, Issue 29
DOI: 10.1021/jp5050496

Structurally Accurate Model for the “29”-Structure of Cu _x O/Cu(111): A DFT and STM Study
journal, May 2016

Therrien, Andrew J.; Zhang, Renqin; Lucci, Felicia R.
The Journal of Physical Chemistry C, Vol. 120, Issue 20
DOI: 10.1021/acs.jpcc.6b01284

On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)
journal, November 2007

Kaya, S.; Baron, M.; Stacchiola, D.
Surface Science, Vol. 601, Issue 21
DOI: 10.1016/j.susc.2007.07.030

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

Boscoboinik, Jorge Anibal; Yu, Xin; Yang, Bing
Angewandte Chemie International Edition, Vol. 51, Issue 24
DOI: 10.1002/anie.201201319

Stabilization of Catalytically Active Cu ⁺ Surface Sites on Titanium-Copper Mixed-Oxide Films
journal, April 2014

Baber, Ashleigh E.; Yang, Xiaofang; Kim, Hyun You
Angewandte Chemie International Edition, Vol. 53, Issue 21
DOI: 10.1002/anie.201402435

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
DOI: 10.1063/1.1329672

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

Büchner, Christin; Lichtenstein, Leonid; Stuckenholz, Stefanie
The Journal of Physical Chemistry C, Vol. 118, Issue 36
DOI: 10.1021/jp5055342

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

Yang, Bing; Kaden, William E.; Yu, Xin
Physical Chemistry Chemical Physics, Vol. 14, Issue 32
DOI: 10.1039/c2cp41355h

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

Zhong, Jian-Qiang; Kestell, John; Waluyo, Iradwikanari
The Journal of Physical Chemistry C, Vol. 120, Issue 15
DOI: 10.1021/acs.jpcc.6b02851

Adsorption of Au and Pd Atoms on Thin SiO ₂ Films: the Role of Atomic Structure
journal, March 2008

Baron, M.; Stacchiola, D.; Ulrich, S.
The Journal of Physical Chemistry C, Vol. 112, Issue 9
DOI: 10.1021/jp077326f

Water-gas shift activity of Cu surfaces and Cu nanoparticles supported on metal oxides
journal, May 2009

Rodriguez, J. A.; Liu, P.; Wang, X.
Catalysis Today, Vol. 143, Issue 1-2
DOI: 10.1016/j.cattod.2008.08.022

Surface spectroscopic studies of a model silica‐supported copper catalyst: Adsorption and reactions of CO, H ₂ O, and NO
journal, July 1993

Xu, Xueping; Vesecky, S. M.; He, J. ‐W.
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 11, Issue 4
DOI: 10.1116/1.578525

Adsorption and diffusion of adatoms on Ru(0001): A first-principles study
journal, July 2008

Lu, Yunhao; Sun, Q.; Jia, Yu
Surface Science, Vol. 602, Issue 14
DOI: 10.1016/j.susc.2008.05.043

Experimental and theoretical investigation of the electronic structure of Cu ₂ O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy
journal, January 2013

Jiang, Peng; Prendergast, David; Borondics, Ferenc
The Journal of Chemical Physics, Vol. 138, Issue 2
DOI: 10.1063/1.4773583

Energy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipoles
journal, September 2016

Wang, Mengen; Zhong, Jian-Qiang; Kestell, John
Topics in Catalysis, Vol. 60, Issue 6-7
DOI: 10.1007/s11244-016-0704-x

Works referencing / citing this record:

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

Zhong, Jian‐Qiang; Wang, Mengen; Akter, Nusnin
Advanced Functional Materials, Vol. 29, Issue 20
DOI: 10.1002/adfm.201806583

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Similar Records

Title: Stabilization of Oxidized Copper Nanoclusters in Confined Spaces

Abstract

Citation Formats

Figures / Tables:

Charge self-regulation upon changing the oxidation state of transition metals in insulators journal, June 2008

A Large-Area Transferable Wide Band Gap 2D Silicon Dioxide Layer journal, July 2016

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper journal, January 2008

A study of Ru(0001) and Rh(111) surfaces using LEED and Auger electron spectroscopy journal, June 1970

Catalytic Oxidation of Carbon Monoxide over Transition Metal Oxides journal, December 2010

Dynamic multinuclear sites formed by mobilized copper ions in NO x selective catalytic reduction journal, August 2017

Recent advances in catalytic hydrogenation of carbon dioxide journal, January 2011

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

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

Interactions of CO molecules adsorbed on oxidised Cu(111) and Cu(110) journal, November 1983

Electronic and optical properties of Cu, CuO and Cu 2 O studied by electron spectroscopy journal, April 2012

CO adsorption and dissociation on Ru(0001) at elevated pressures journal, February 2013

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

Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems journal, July 2017

Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional journal, October 2015

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

Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO 2 films journal, March 2014

Tuning the Properties of Copper-Based Catalysts Based on Molecular in Situ Studies of Model Systems journal, June 2015

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

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

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Catalyst Chemical State during CO Oxidation Reaction on Cu(111) Studied with Ambient-Pressure X-ray Photoelectron Spectroscopy and Near Edge X-ray Adsorption Fine Structure Spectroscopy journal, August 2015

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

Redox-Mediated Reconstruction of Copper during Carbon Monoxide Oxidation journal, July 2014

Structurally Accurate Model for the “29”-Structure of Cu x O/Cu(111): A DFT and STM Study journal, May 2016

On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112) journal, November 2007

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

Stabilization of Catalytically Active Cu + Surface Sites on Titanium-Copper Mixed-Oxide Films journal, April 2014

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

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

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

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

Adsorption of Au and Pd Atoms on Thin SiO 2 Films: the Role of Atomic Structure journal, March 2008

Water-gas shift activity of Cu surfaces and Cu nanoparticles supported on metal oxides journal, May 2009

Surface spectroscopic studies of a model silica‐supported copper catalyst: Adsorption and reactions of CO, H 2 O, and NO journal, July 1993

Adsorption and diffusion of adatoms on Ru(0001): A first-principles study journal, July 2008

Experimental and theoretical investigation of the electronic structure of Cu 2 O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy journal, January 2013

Energy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipoles journal, September 2016

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

Charge self-regulation upon changing the oxidation state of transition metals in insulators
journal, June 2008

A Large-Area Transferable Wide Band Gap 2D Silicon Dioxide Layer
journal, July 2016

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
journal, January 2008

A study of Ru(0001) and Rh(111) surfaces using LEED and Auger electron spectroscopy
journal, June 1970

Catalytic Oxidation of Carbon Monoxide over Transition Metal Oxides
journal, December 2010

Dynamic multinuclear sites formed by mobilized copper ions in NO _x selective catalytic reduction
journal, August 2017

Recent advances in catalytic hydrogenation of carbon dioxide
journal, January 2011

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

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

Interactions of CO molecules adsorbed on oxidised Cu(111) and Cu(110)
journal, November 1983

Electronic and optical properties of Cu, CuO and Cu ₂ O studied by electron spectroscopy
journal, April 2012

CO adsorption and dissociation on Ru(0001) at elevated pressures
journal, February 2013

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

Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems
journal, July 2017

Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional
journal, October 2015

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

Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO $_{2}$ films
journal, March 2014

Tuning the Properties of Copper-Based Catalysts Based on Molecular in Situ Studies of Model Systems
journal, June 2015

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

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

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Catalyst Chemical State during CO Oxidation Reaction on Cu(111) Studied with Ambient-Pressure X-ray Photoelectron Spectroscopy and Near Edge X-ray Adsorption Fine Structure Spectroscopy
journal, August 2015

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

Redox-Mediated Reconstruction of Copper during Carbon Monoxide Oxidation
journal, July 2014

Structurally Accurate Model for the “29”-Structure of Cu _x O/Cu(111): A DFT and STM Study
journal, May 2016

On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)
journal, November 2007

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

Stabilization of Catalytically Active Cu ⁺ Surface Sites on Titanium-Copper Mixed-Oxide Films
journal, April 2014

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

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

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

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

Adsorption of Au and Pd Atoms on Thin SiO ₂ Films: the Role of Atomic Structure
journal, March 2008

Water-gas shift activity of Cu surfaces and Cu nanoparticles supported on metal oxides
journal, May 2009

Surface spectroscopic studies of a model silica‐supported copper catalyst: Adsorption and reactions of CO, H ₂ O, and NO
journal, July 1993

Adsorption and diffusion of adatoms on Ru(0001): A first-principles study
journal, July 2008

Experimental and theoretical investigation of the electronic structure of Cu ₂ O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy
journal, January 2013

Energy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipoles
journal, September 2016

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