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RESEARCH PAPER · Nature Materials · 2018

Oxidation states and ionicity

Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon, C. Richard A. Catlow

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Oxidation states and ionicityOriginalMechanism of Exact Transition between Cationic and Anionic Redox Activities in Cathode Material Li2FeSiO433Dependency of f states in fluorite-type XO 2 (X = Ce, Th, U) on the stability and electronic state of doped transition metals11Dielectric and ferroic properties of metal halide perovskites252Direct synthesis of furfuryl alcohol from furfural: catalytic performance of monometallic and bimetallic Mo and Ru phosphides41Zn 2 SbN 3 : growth and characterization of a metastable photoactive semiconductor48Strain-induced heteronuclear charge disproportionation in EuMnO 33Using first principles calculations to interpret XANES experiments: extracting the size-dependence of the ( p , T ) phase diagram of sub-nanometer Cu clusters in an O 2 environment8Halogen‐Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins36Halogenbedingte Oberflächenbindung steuert die selektive Alkanfunktionalisierung zu Olefinen8Atomically Thin Metal Films on Foreign Substrates: From Lattice Mismatch to Electrocatalytic Activity30Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO360H2Dissociation on Noble Metal Single Atom Catalysts Adsorbed on and Doped into CeO2(111)44Structural evolution of atomically dispersed Pt catalysts dictates reactivity600Plutonium Oxidation States in Complex Molecular Solids21Electronic band structure and optical properties of boron arsenide36Electronic band structure and optical properties of boron arsenide34Phase Stability Diagrams of Group 6 Magnéli Oxides and Their Implications for Photon-Assisted Applications67A map of the inorganic ternary metal nitrides430Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy122The stability and oxidation of supported atomic-size Cu catalysts in reactive environments18Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts435Computational Exploration of NO Single-Site Disproportionation on Fe-MOF-527Leading the Charge of Electride Discovery1Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites148Theoretical investigation of iron incorporation in hexagonal barium titanate7Atom-Resolved Chemical States in the Multivalent U-TM-O (TM: Ti, V, Cr, Mn, Fe, Ni, Nb, Mo, W) Ternary Oxides from First-Principles17Anticorrosion Performance and Application of a Mixed-Valence Mn0xMn2+0.05–xZn0.95O Solid Solution Induced by Magnetic Doping10Descriptors for Electron and Hole Charge Carriers in Metal Oxides31Accelerating 2D MXene catalyst discovery for the hydrogen evolution reaction by computer-driven workflow and an ensemble learning strategy135Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites45Hybrid density functional theoretical study of NASICON-type Na x Ti 2 (PO 4 ) 3 ( x = 1–4)14Vacancy-Ordered Double Perovskites1Quantum-mechanical oxidation states of metal ions in the solid-state binary sulfides8Quasi-degenerate states and their dynamics in oxygen deficient reducible metal oxides37Resonant Ta Doping for Enhanced Mobility in Transparent Conducting SnO288Exploring the Limits of Transition‐Metal Fluorination at High Pressures30Exploring the Limits of Transition‐Metal Fluorination at High Pressures1Opportunities and Challenges for Organic Electrodes in Electrochemical Energy Storage961High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation25High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation14On fractional charge in molecules and materials1Optimized in situ crystal growth and disordered quasi-one-dimensional magnetism in Li2Mn2(MoO4)32Design Rules for High-Valent Redox in Intercalation Electrodes147Data-Mining Element Charges in Inorganic Materials0Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries9Structural distortion and collinear-to-helical magnetism transition in rutile-type FeO22Data-Mining Element Charges in Inorganic Materials5Integration of bio-inspired lanthanide-transition metal cluster and P-doped carbon nitride for efficient photocatalytic overall water splitting40Electrochemical methods for determining ionic charge in solids15New theoretical insights into the actual oxidation states of uranium in the solid-state compounds14Bond Synergy Model for Bond Energies in Alloy Oxides15Scaling the existence state of hydrogen in metal binary oxides9Anchoring of Transition Metals to Graphene Derivatives as an Efficient Approach for Designing Single‐Atom Catalysts12Regulating the oxidation state of nanomaterials for electrocatalytic CO 2 reduction311Perovskite-inspired materials for photovoltaics and beyond—from design to devices206Localized surface plasmon resonance and structural characteristics of Ti nanodot arrays covered with an amorphous TiO2 native oxide layer3Angle, Spin, and Depth Resolved Photoelectron Spectroscopy on Quantum Materials29Real-space charge distribution of the cobalt ion and its relation with charge and spin states2Unraveling CO adsorption on model single-atom catalysts345Modeling Charge Redistribution at Magnetite Interfaces in Empirical Force Fields24Carrier-mediated control over the soft mode and ferroelectricity in BaTiO318Effects of native oxidation on Ti/TiO2 nanodot arrays and their plasmonic properties compared to Au nanodot arrays16Orbital Design of Two-Dimensional Transition-Metal Peroxide Kagome Crystals with Anionogenic Dirac Half-Metallicity16Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide9Extending Shannon's ionic radii database using machine learning81Structure and Band Alignment of InP Photocatalysts Passivated by TiO2 Thin Films1657Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study7Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides39Electronic Structure and Spectroscopic Properties of Group-7 Tri-Oxo-Halides MO3X (M = Mn–Bh, X = F–Ts)5Bipolar self-doping in ultra-wide bandgap spinel ZnGa2O459Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors34Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks92Structural and Magnetic Properties of BaFeO2.667 Synthesized by Oxidizing BaFeO2.5 Obtained via Nebulized Spray Pyrolysis7Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals8Spin-polarized electronic states and atomic reconstructions at antiperovskite Sr3SnO(001) polar surfaces9Room‐Temperature Negative Differential Resistance in Surface‐Supported Metal‐Organic Framework Vertical Heterojunctions18Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective16Iso-valent doping of reducible oxides: a comparison of rutile (110) and anatase (101) TiO 2 surfaces6Recuperação de titânio e vanádio de fonte secundária.1Identification of hidden orbital contributions in the La0.65Sr0.35MnO3 valence band3In‐Situ Electronegativity and the Bridging of Chemical Bonding Concepts17ab initio study of Mn-based systems for oxidative degradation5First-principles DFT Investigation of the Photocatalytic Capability of Cl Doped Rutile TiO2 as a Self-Cleaning Coating for Photovoltaic Panels2Redox-State Kinetics in Water-Oxidation IrO x Electrocatalysts Measured by Operando Spectroelectrochemistry61Faraday law, oxidation numbers, and ionic conductivity: The role of topology12A DFT study of formic acid decomposition on the stoichiometric SnO2 surface as a function of iso-valent doping7High-Throughput Computational Discovery of Ternary Mixed-Anion Oxypnictides20Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index47Electrochemical deposition and surface studies of Mo-oxide based thin films for CO2 sorption applications0First-principles DFT investigation of the electronic and optical properties of Br doped rutile TiO2 for application in photovoltaic Panels’ coatings and Self-Cleaning3Identification of a Two‐Coordinate Iron(I)–Oxalate Complex11Identifizierung eines Zweifach‐Koordinierten Eisen(I)‐Oxalat‐Komplexes1Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate22Chemical Structure and Shape Enhance MR Imaging-Guided X-ray Therapy Following Marginative Delivery13Formation of carbonate and oxalate species on a Cobalt-modified Fe3O4(111) surface: Comparison of DFT+U, hybrid functionals, and the random phase approximation4Metal–Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo 3 O 825On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG ‐CASSCF study7Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care155A single-atom library for guided monometallic and concentration-complex multimetallic designs387Single Atom Catalysts: What Matters Most, the Active Site or The Surrounding?67Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules7Topology, Oxidation States, and Charge Transport in Ionic Conductors7Data-driven models for ground and excited states for Single Atoms on Ceria16Phonon-Mediated Nonradiative Relaxation in Ln3+-Doped Luminescent Nanocrystals74Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2O3 with Varying Hydroxyl Contents during NO Reduction by CO45Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis7Theoretical insight into the relevance between the oxidation states of CeO 2 supported Pt 4+/2+/1+/0/2− and their HER performance5Atomic and Electronic Structures of the Interfaces between Perovskite La0.75Sr0.25MnO3 and Brownmillerite SrCoO2.52Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts?100Anionic nickel and nitrogen effects in the chiral antiferromagnetic antiperovskite Mn 3 NiN9Cu-based catalyst designs in CO 2 electroreduction: precise modulation of reaction intermediates for high-value chemical generation73Exploitation of mixed-valency chemistry for designing a monolayer with double ferroelectricity and triferroic couplings5FEFOS: a method to derive oxide formation energies from oxidation states3Atomically Dispersed Alkaline‐Earth Metals as Active Centers for CO 2 Electroreduction to Exclusively Produce Formate50Breakdown of the correlation between oxidation states and core electron binding energies at the sub-nanoscale20Low‐Valent Manganese Atoms Stabilized on Ceria for Nitrous Oxide Synthesis24Structure and stability investigation of oxygen interaction with Fe in bcc-Fe5Water Splitting on a Pt1/C3N4 Single Atom Catalyst: A Modeling Approach19Electronic structure and optical properties of Br- and Cl-doped rutile TiO2 for application in self-cleaning and photovoltaic panel’s coatings: first-principle calculations8The physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study12Strain-tunable quantum anomalous Hall effect/quantum anomalous valley Hall effect in two-dimensional ferromagnetic non-Dirac topological half-metal N2Pd4S616In Situ and Emerging Transmission Electron Microscopy for Catalysis Research123Oxygen redox in LiNiO2 cathodes9Superior Reactivity of Molybdenum–Sulfur Cluster Anions Mo5S2– and Mo5S3– toward Dinitrogen10Ultra-wide band gap semiconductors β-Ga2O3 and ZnGa2O4 electronic properties0Composition Based Oxidation State Prediction of Materials Using Deep Learning Language Models17CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling912Discordant Doping and Labile Silicon Atoms in Higher Manganese Silicide14The Energy Landscape of Magnetic Materials1Core hole electron screening in InSb1Local structural environment of single-atom catalysts20Counting Electrons in Electrides14Electrocatalytic CO2 reduction to C2H4: From lab to fab44Active site engineering of Zn-doped mesoporous ceria toward highly efficient organophosphorus hydrolase-mimicking nanozyme46Electron and Spin Delocalization in [Co6Se8(PEt3)6]0/+1 Superatoms6Application of valence-variable transition-metal-oxide-based nanomaterials in electrochemical analysis: A review46Quantifying Atomic Volume, Partial Charge, and Electronegativity in Condensed Phases9Fundamental Structural and Electronic Understanding of Palladium Catalysts on Nitride and Oxide Supports13Fundamental Structural and Electronic Understanding of Palladium Catalysts on Nitride and Oxide Supports9Droplet‐Based Microfluidics Reveals Insights into Cross‐Coupling Mechanisms over Single‐Atom Heterogeneous Catalysts14Droplet‐Based Microfluidics Reveals Insights into Cross‐Coupling Mechanisms over Single‐Atom Heterogeneous Catalysts4Where are the Excess Electrons in Subvalent Compounds? The Case of Ag7Pt2O73Tuning MXene Properties through Cu Intercalation: Coupled Guest/Host Redox and Pseudocapacitance60A Review of Synthesis and Novel Transport Properties of Multivalent Manganate Perovskite: Progress, Opportunities, and Challenges21Aliovalent substitution of Al3+ in Li2ZrCl6 solid electrolyte towards large-scale application47APOST-3D: Chemical concepts from wavefunction analysis23Atomic rare earths activate direct O-O coupling in manganese oxide towards electrocatalytic oxygen evolution69Cu-based materials for electrocatalytic CO2 to alcohols: Reaction mechanism, catalyst categories, and regulation strategies52Recommended strategies for quantifying oxygen vacancies with X-ray photoelectron spectroscopy410The energy landscape of magnetic materials10

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  50. New theoretical insights into the actual oxidation states of uranium in the solid-state compounds

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