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RESEARCH PAPER · Surface Science · 2011

A chemical approach to understanding oxide surfaces

James A. Enterkin, Andres E. Becerra-Toledo, Kenneth Reinhard Poeppelmeier, Laurence D. Marks

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A chemical approach to understanding oxide surfacesOriginalWater adsorption on SrTiO3(001): II. Water, water, everywhere47c(4 × 2) and related structural units on the SrTiO3(001) surface: Scanning tunneling microscopy, density functional theory, and atomic structure24Nanoscale (111) faceted rock-salt metal oxides in catalysis72Preparation and investigation of the A-site and B-site terminated SrTiO3(001) surface: A combined experimental and theoretical x-ray photoelectron diffraction study13Argonne National Laboratory Annual Report of Laboratory Directed Research and Development Program Activities FY 20121Fixed-Point Optimization of Atoms and Density in DFT57Pauling's third rule beyond the bulk: chemical bonding at quartz-type GeO 2 surfaces19Bonding at Oxide Surfaces4Ab initio calculations of SrTiO 3, BaTiO 3, PbTiO 3, CaTiO 3, SrZrO 3, PbZrO 3 and BaZrO 3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein110Functional links between stability and reactivity of strontium ruthenate single crystals during oxygen evolution321Lanthanum aluminate (110) 3 × 1 surface reconstruction16Applications of Electron Microscopy in Heterogeneous Catalysis1Defects on Strontium Titanate16Transition from Order to Configurational Disorder for Surface Reconstructions on SrTiO3 (111)42Atomic-Scale View of VOX–WOXCoreduction on the α-Al2O3(0001) Surface11Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces100Complex surface structure of (110) terminated strontium titanate nanododecahedra19Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate37Cation synergies affect ammonia adsorption over VOX and (V,W)OX dispersed on α-Al2O3 (0001) and α-Fe2O3 (0001)10Radiation damage in biotite mica by accelerated α-particles: A synchrotron microfocus X-ray diffraction and X-ray absorption spectroscopy studyk9Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences20Single-layer TiOx reconstructions on SrTiO3 (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures13Al rich (111) and (110) surfaces of LaAlO35Ab Initio Predictions of Double-Layer TiO 2 -Terminated SrTiO 3 (001) Surface Reconstructions19Pauling's rules for oxide surfaces44Subsurface reconstruction and saturation of surface bonds19Combining the Physics of Metal/Oxide Heterostructure, Interface Dipole, Band Bending, Crystallography, and Surface State to Understand Heterogeneity Contrast in Oxidation and Corrosion17CO 2 adsorption on hydroxylated In 2 O 3 (110)37Direct observation of atomic-scale fracture path within ceramic grain boundary core48Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order16Atomic structures of high Miller index surfaces of NiO12Hydrogen adsorption on In 2 O 3 (111) and In 2 O 3 (110)57Surface termination and stoichiometry of LaAlO3(001) surface studied by HRTEM15Structural and spin state transition in the polar NiO(1 1 1) surface20Defect structures of the Cr 2 O 3 (1120) surface: effect of electron beam irradiation10The role of surfaces in flexoelectricity20Half‐Metallic CoO2 and Semiconducting NiO2 at High Pressures1ScOx rich surface terminations on lanthanide scandate nanoparticles2Testing the limits of the global instability index18Epitaxial oxide ionotronics: Interfaces and oxygen vacancies9Surface reconstruction in the CuO(001) surface: From square-planar to tetrahedral coordination for CuO4 unit5Investigation of structural and electrical properties of electrolyte LaGaO3 for solid oxide fuel cell0Electronic State Modulation of a Single‐Cu Site on a Bimetallically Doped Titanium‐Oxo Cluster to Enhance CO 2 Storage0Electronic State Modulation of a Single‐Cu Site on a Bimetallically Doped Titanium‐Oxo Cluster to Enhance CO 2 Storage10

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  1. Water adsorption on SrTiO3(001): II. Water, water, everywhere

    Surface Science · 2012-01-17

    Andres E. Becerra-Toledo, James A. Enterkin, Danielle M. Kienzle, L.D. Marks

    Read original paper ↗ ·

  2. c(4 × 2) and related structural units on the SrTiO3(001) surface: Scanning tunneling microscopy, density functional theory, and atomic structure

    The Journal of Chemical Physics · 2012-06-04

    Andres E. Becerra-Toledo, Matthew S. J. Marshall, Martin R. Castell, L. D. Marks

    Read original paper ↗ ·

  3. Nanoscale (111) faceted rock-salt metal oxides in catalysis

    Catalysis Science & Technology · 2012-09-20

    Chris Cadigan, April R. Corpuz, Feng Lin, Christopher M. Caskey, Kenneth B. H. Finch, Xue Wang, Ryan M. Richards

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  4. Preparation and investigation of the A-site and B-site terminated SrTiO3(001) surface: A combined experimental and theoretical x-ray photoelectron diffraction study

    Journal of Applied Physics · 2012-10-01

    Christoph Raisch, Thomas Chassé, Ch. Langheinrich, A. Chassé

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  5. Argonne National Laboratory Annual Report of Laboratory Directed Research and Development Program Activities FY 2012

    Unknown journal · 2013-03-31

    None None, USDOE Office of Science (SC), Basic Energy Sciences (BES)

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  6. Fixed-Point Optimization of Atoms and Density in DFT

    Journal of Chemical Theory and Computation · 2013-04-30

    Laurence D. Marks

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  7. Pauling's third rule beyond the bulk: chemical bonding at quartz-type GeO 2 surfaces

    Chemical Science · 2013-11-15

    Volker L. Deringer, Richard Dronskowski

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  8. Bonding at Oxide Surfaces

    Structure and bonding · 2014-01-01

    James A. Enterkin, Kenneth Reinhard Poeppelmeier

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  9. Ab initio calculations of SrTiO 3, BaTiO 3, PbTiO 3, CaTiO 3, SrZrO 3, PbZrO 3 and BaZrO 3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein

    International Journal of Modern Physics B · 2014-03-21

    Roberts I. Eglitis

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  10. Functional links between stability and reactivity of strontium ruthenate single crystals during oxygen evolution

    Nature Communications · 2014-06-18

    Seo Hyoung Chang, Nemanja Danilovic, Kee‐Chul Chang, Ram Subbaraman, Arvydas Paul Paulikas, Dillon D. Fong, Matthew J. Highland, P. M. Baldo, Vojislav R. Stamenković, J. W. Freeland, Jeffrey A. Eastman, Nenad M. Marković

    Read original paper ↗ ·

  11. Lanthanum aluminate (110) 3 × 1 surface reconstruction

    Surface Science · 2014-11-24

    Danielle M. Kienzle, Pratik Koirala, L. D. Marks

    Read original paper ↗ ·

  12. Applications of Electron Microscopy in Heterogeneous Catalysis

    Elsevier eBooks · 2015-01-01

    Yuyuan Lin, James McCarthy, Kenneth Reinhard Poeppelmeier, Laurence D. Marks

    Read original paper ↗ ·

  13. Defects on Strontium Titanate

    Springer series in surface sciences · 2015-01-01

    Matthew S. J. Marshall, Andres E. Becerra-Toledo, Laurence D. Marks, Martin R. Castell

    Read original paper ↗ ·

  14. Transition from Order to Configurational Disorder for Surface Reconstructions on SrTiO3 (111)

    Physical Review Letters · 2015-06-02

    L. D. Marks, Ann N. Chiaramonti, Shams Rahman, Martin R. Castell

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  15. Atomic-Scale View of VOX–WOXCoreduction on the α-Al2O3(0001) Surface

    The Journal of Physical Chemistry C · 2015-06-18

    Martin E. McBriarty, Gavin P. Campbell, Tasha L. Drake, Jeffrey W. Elam, Peter Curran Stair, Donald E. Ellis, Michael J. Bedzyk

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  16. Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces

    Applied Surface Science · 2015-08-05

    Roberts I. Eglitis

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  17. Complex surface structure of (110) terminated strontium titanate nanododecahedra

    Nanoscale · 2016-01-01

    Lawrence A. Crosby, Robert M. Kennedy, Bor-Rong Chen, Jianguo Wen, Kenneth Reinhard Poeppelmeier, Michael J. Bedzyk, Laurence D. Marks

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  18. Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate

    Nano Letters · 2016-03-08

    Zequn Wang, A. Loon, A. Subramanian, Stefan Gerhold, Eamon McDermott, James A. Enterkin, Marcel Hieckel, B. C. Russell, R. J. Green, A. Moewes, Jiandong Guo, Peter Blaha, Martin R. Castell, Ulrike Diebold, Laurence D. Marks

    Read original paper ↗ ·

  19. Cation synergies affect ammonia adsorption over VOX and (V,W)OX dispersed on α-Al2O3 (0001) and α-Fe2O3 (0001)

    Surface Science · 2016-03-18

    Martin E. McBriarty, Donald E. Ellis

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  20. Radiation damage in biotite mica by accelerated α-particles: A synchrotron microfocus X-ray diffraction and X-ray absorption spectroscopy studyk

    American Mineralogist · 2016-04-01

    William R. Bower, Carolyn Isobel Pearce, Andrew D. Smith, Simon M. Pimblott, J. Frederick W. Mosselmans, Sarah J. Haigh, James P. McKinley, R. A. D. Pattrick

    Read original paper ↗ ·

  21. Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences

    CORROSION · 2017-10-22

    Laurence D. Marks

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  22. Single-layer TiOx reconstructions on SrTiO3 (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures

    Surface Science · 2018-04-24

    Tassie K. Andersen, Shuqiu Wang, Martin R. Castell, Dillon D. Fong, Laurence D. Marks

    Read original paper ↗ ·

  23. Al rich (111) and (110) surfaces of LaAlO3

    Surface Science · 2018-06-23

    Pratik Koirala, Elizabeth Steele, Ahmet Güleç, Laurence D. Marks

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  24. Ab Initio Predictions of Double-Layer TiO 2 -Terminated SrTiO 3 (001) Surface Reconstructions

    The Journal of Physical Chemistry C · 2018-09-04

    Seyoung Cook, Laurence D. Marks

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  25. Pauling's rules for oxide surfaces

    Surface Science Reports · 2018-09-11

    Tassie K. Andersen, Dillon D. Fong, Laurence D. Marks

    Read original paper ↗ ·

  26. Subsurface reconstruction and saturation of surface bonds

    中国科学通报：英文版 · 2018-10-04

    Linhan Liu, Yonghao Sun, Zhiying Cheng, Jing Zhu, Rong Yu

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  27. Combining the Physics of Metal/Oxide Heterostructure, Interface Dipole, Band Bending, Crystallography, and Surface State to Understand Heterogeneity Contrast in Oxidation and Corrosion

    CORROSION · 2018-10-19

    Xiao-Xiang Yu, Laurence D. Marks

    Read original paper ↗ ·

  28. CO 2 adsorption on hydroxylated In 2 O 3 (110)

    Physical Chemistry Chemical Physics · 2019-01-01

    Alvaro Posada-Borbón, Henrik J. Grönbeck

    Read original paper ↗ ·

  29. Direct observation of atomic-scale fracture path within ceramic grain boundary core

    Nature Communications · 2019-05-08

    Shun Kondo, Akihito Ishihara, Eita Tochigi, Naoya Shibata, Yuichi Ikuhara

    Read original paper ↗ ·

  30. Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

    Inorganic Chemistry · 2019-09-17

    Jaye K. Harada, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

    Read original paper ↗ ·

  31. Atomic structures of high Miller index surfaces of NiO

    Journal of Materials Chemistry C · 2020-01-01

    Wandong Xing, Rong Yu

    Read original paper ↗ ·

  32. Hydrogen adsorption on In 2 O 3 (111) and In 2 O 3 (110)

    Physical Chemistry Chemical Physics · 2020-01-01

    Alvaro Posada-Borbón, Henrik J. Grönbeck

    Read original paper ↗ ·

  33. Surface termination and stoichiometry of LaAlO3(001) surface studied by HRTEM

    Micron · 2020-07-29

    Haozhi Sha, Shiyou Liang, Linhan Liu, Zhiying Cheng, Jing Zhu, Rong Yu

    Read original paper ↗ ·

  34. Structural and spin state transition in the polar NiO(1 1 1) surface

    Applied Surface Science · 2020-08-03

    Wandong Xing, Yang Zhang, Jing Zhu, Rong Yu

    Read original paper ↗ ·

  35. Defect structures of the Cr 2 O 3 (1120) surface: effect of electron beam irradiation

    Journal of Materials Chemistry C · 2021-01-01

    Wandong Xing, Haozhi Sha, Fanyan Meng, Rong Yu

    Read original paper ↗ ·

  36. The role of surfaces in flexoelectricity

    Journal of Applied Physics · 2021-06-11

    Christopher A. Mizzi, Laurence D. Marks

    Read original paper ↗ ·

  37. Half‐Metallic CoO2 and Semiconducting NiO2 at High Pressures

    physica status solidi (b) · 2021-07-27

    Yingna Han, Xing Xu, Wandong Xing, Rong Yu, Fanyan Meng

    Read original paper ↗ ·

  38. ScOx rich surface terminations on lanthanide scandate nanoparticles

    Physical Review Materials · 2021-12-23

    Zachary R. Mansley, Ryan J. Paull, Emily P. Greenstein, Jianguo Wen, Kenneth Reinhard Poeppelmeier, Laurence D. Marks

    Read original paper ↗ ·

  39. Testing the limits of the global instability index

    APL Materials · 2023-10-01

    Kyle D. Miller, James M. Rondinelli

    Read original paper ↗ ·

  40. Epitaxial oxide ionotronics: Interfaces and oxygen vacancies

    APL Materials · 2024-05-01

    Jill K. Wenderott, Tadesse Billo Reta, Dillon D. Fong

    Read original paper ↗ ·

  41. Surface reconstruction in the CuO(001) surface: From square-planar to tetrahedral coordination for CuO4 unit

    Applied Surface Science · 2024-07-02

    Mingyue Wang, Xiaoyan Li, Xiangkai Zeng, Quanpan Zhao, Mengmeng Zhang, Fanyan Meng, Rong Yu, Wandong Xing

    Read original paper ↗ ·

  42. Investigation of structural and electrical properties of electrolyte LaGaO3 for solid oxide fuel cell

    Journal of Molecular Modeling · 2024-11-19

    Anshika Dubey, Brijesh K. Pandey, Pragya Mishra, Priyanshu Srivastava

    Read original paper ↗ ·

  43. Electronic State Modulation of a Single‐Cu Site on a Bimetallically Doped Titanium‐Oxo Cluster to Enhance CO 2 Storage

    Angewandte Chemie · 2025-05-12

    Juan Wang, Fangfang Gao, Dexin Wang, Yuting Li, Linping Liu, Guanyun Zhang, Guo Wang, Chen‐Ho Tung, Yifeng Wang

    Read original paper ↗ ·

  44. Electronic State Modulation of a Single‐Cu Site on a Bimetallically Doped Titanium‐Oxo Cluster to Enhance CO 2 Storage

    Angewandte Chemie International Edition · 2025-05-12

    Juan Wang, Fangfang Gao, Dexin Wang, Yuting Li, Linping Liu, Guanyun Zhang, Wang Guo, Chen‐Ho Tung, Yifeng Wang

    Read original paper ↗ ·
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