Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphs

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

(2015) Zhongnan Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Stabilization of Rock Salt ZnO Nanocrystals by Low-Energy Surfaces and Mg Additions: A First-Principles Study

(2015) Rik S. Koster et al.   Journal of Physical Chemistry C

Highly Active Epitaxial La(1–x)SrxMnO3 Surfaces for the Oxygen Reduction Reaction: Role of Charge Transfer

(2015) Kelsey A. Stoerzinger et al.   Journal of Physical Chemistry Letters

Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices

(2015) Charles C. L. McCrory et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Theoretical limits of thermoelectric figure of merit inn-typeTiO2polymorphs

(2015) Dylan Bayerl et al.   PHYSICAL REVIEW B

Structural, electronic, and spectral properties of six ZnO bulk polymorphs

(2015) Lorenzo Sponza et al.   PHYSICAL REVIEW B

Catalytic oxidation of formaldehyde over manganese oxides with different crystal structures

(2015) Jianghao Zhang et al.   Catalysis Science & Technology

Identifying Potential BO2 Oxide Polymorphs for Epitaxial Growth Candidates

(2014) Prateek Mehta et al.   ACS Applied Materials & Interfaces

Using Surface Segregation To Design Stable Ru-Ir Oxides for the Oxygen Evolution Reaction in Acidic Environments

(2014) Nemanja Danilovic et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dissolution of Noble Metals during Oxygen Evolution in Acidic Media

(2014) Serhiy Cherevko et al.   ChemCatChem

Enhancing Activity for the Oxygen Evolution Reaction: The Beneficial Interaction of Gold with Manganese and Cobalt Oxides

(2014) Rasmus Frydendal et al.   ChemCatChem

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

(2014) Jesper J. H. B. Sattler et al.   CHEMICAL REVIEWS

Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

(2014) Filippo De Angelis et al.   CHEMICAL REVIEWS

Perspective: Crystal structure prediction at high pressures

(2014) Yanchao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The Stability, Electronic Structure, and Optical Property of TiO2 Polymorphs

(2014) Tong Zhu et al.   Journal of Physical Chemistry C

Role of Oxygen Vacancies in Water Gas Shift Reaction: Activity Study on BaCe0.98–xYxPt0.02O3−δ Perovskites

(2014) Thattarathody Rajesh et al.   Journal of Physical Chemistry C

Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals

(2014) Zhongnan Xu et al.   Journal of Physical Chemistry C

Structure–Property Relationship of Bifunctional MnO2 Nanostructures: Highly Efficient, Ultra-Stable Electrochemical Water Oxidation and Oxygen Reduction Reaction Catalysts Identified in Alkaline Media

(2014) Yongtao Meng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

(2014) Niels Bendtsen Halck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Ab InitioSimulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials

(2014) Georg Wachter et al.   PHYSICAL REVIEW LETTERS

New Iron Hydrides under High Pressure

(2014) Charles M. Pépin et al.   PHYSICAL REVIEW LETTERS

How Strain Affects the Reactivity of Surface Metal Oxide Catalysts

(2013) Kazuhiko Amakawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electrochemical water splitting by layered and 3D cross-linked manganese oxides: correlating structural motifs and catalytic activity

(2013) Arno Bergmann et al.   Energy & Environmental Science

Strain Influence on the Oxygen Electrocatalysis of the (100)-Oriented Epitaxial La2NiO4+δ Thin Films at Elevated Temperatures

(2013) Dongkyu Lee et al.   Journal of Physical Chemistry C

Photochemical Water Oxidation by Crystalline Polymorphs of Manganese Oxides: Structural Requirements for Catalysis

(2013) David M. Robinson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In situ/operando studies for the production of hydrogen through the water-gas shift on metal oxide catalysts

(2013) José A. Rodriguez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Substrate and Thickness Effects on the Oxygen Surface Exchange of La0.7Sr0.3MnO3 Thin Films

(2012) Lu Yan et al.   ACS Applied Materials & Interfaces

Structural Requirements in Lithium Cobalt Oxides for the Catalytic Oxidation of Water

(2012) Graeme P. Gardner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Perovskite-like Mn2O3: A Path to New Manganites

(2012) Sergey V. Ovsyannikov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Catalyst Genome

(2012) Jens K. Nørskov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2012) Sneha A. Akhade et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO2(110)

(2012) Mónica García-Mota et al.   Journal of Physical Chemistry C

Structure–Activity Correlations in a Nickel–Borate Oxygen Evolution Catalyst

(2012) D. Kwabena Bediako et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A hybrid computational–experimental approach for automated crystal structure solution

(2012) Bryce Meredig et al.   NATURE MATERIALS

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Enhanced photochemical activity of α-Fe2O3 films supported on SrTiO3 substrates under visible light illumination

(2011) Andrew M. Schultz et al.   CHEMICAL COMMUNICATIONS

Nanoscale Effects on Thermodynamics and Phase Equilibria in Oxide Systems

(2011) Alexandra Navrotsky   CHEMPHYSCHEM

Phase Selection Enabled Formation of Abrupt Axial Heterojunctions in Branched Oxide Nanowires

(2011) Jing Gao et al.   NANO LETTERS

Mechanics and Dynamics of the Strain-Induced M1–M2 Structural Phase Transition in Individual VO2Nanowires

(2011) Hua Guo et al.   NANO LETTERS

Structure and Valency of a Cobalt−Phosphate Water Oxidation Catalyst Determined by in Situ X-ray Spectroscopy

(2010) Matthew W. Kanan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strain-induced isosymmetric phase transition inBiFeO3

(2010) Alison J. Hatt et al.   PHYSICAL REVIEW B

Effects of Single Metal-Ion Doping on the Visible-Light Photoreactivity of TiO2

(2009) Jina Choi et al.   Journal of Physical Chemistry C

A review of catalytic partial oxidation of methane to synthesis gas with emphasis on reaction mechanisms over transition metal catalysts

(2008) Bjørn Christian Enger et al.   APPLIED CATALYSIS A-GENERAL

Electronic Design Criteria for O−O Bond Formation via Metal−Oxo Complexes

(2008) Theodore A. Betley et al.   INORGANIC CHEMISTRY

DFT Study of the Thermodynamic Stability of Pd−Pt Bulk Oxide Phases

(2008) Arezoo Dianat et al.   Journal of Physical Chemistry C

Phase-pure TiO2 nanoparticles: anatase, brookite and rutile

(2008) D Reyes-Coronado et al.   NANOTECHNOLOGY

Anatase TiO2 single crystals with a large percentage of reactive facets

(2008) Hua Gui Yang et al.   NATURE