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Adsorption of Al, O, Hf, Y, Pt, and S Atoms on α-Al2O3(0001)

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Interfacial parameters of Pt/γ-Al2O3: A first-principle and MD simulation study

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Influence of aluminium on the valence electron density of the interface between the bond-coat and the thermally grown oxide of thermal barrier coatings

inferred← citeshttps://doi.org/10.1016/j.surfcoat.2011.09.018openalex-snapshot

Understanding the catalytic effects of H2S on CVD-growth of α-alumina: Thermodynamic gas-phase simulations and density functional theory

inferred← citeshttps://doi.org/10.1016/j.surfcoat.2020.126519openalex-snapshot

Microstructure and hot corrosion behavior of Al-Si-Hf coating on new γ′-strengthened cobalt-based superalloy

inferred← citeshttps://doi.org/10.1016/j.susc.2008.08.017openalex-snapshot

Surface termination effects on metal atom adsorption on α-alumina

inferred← citeshttps://doi.org/10.1016/j.susc.2011.05.033openalex-snapshot

DFT study of carbon monoxide adsorption on α-Al2O3(0001)

inferred← citeshttps://doi.org/10.1016/j.susc.2014.09.013openalex-snapshot

A DFT study on the effect of surface termination in CdTe (111)/α-Al2O3 (0001) heteroepitaxy

inferred← citeshttps://doi.org/10.1016/j.susc.2021.121909openalex-snapshot

Effects of transition metal doping on surface properties and resistance to Cl− adsorption of α-Al2O3

inferred← citeshttps://doi.org/10.1016/j.tsf.2014.09.027openalex-snapshot

Optical characterization of epitaxial single crystal CdTe thin films on Al2O3 (0001) substrates

inferred← citeshttps://doi.org/10.1016/j.vacuum.2014.04.009openalex-snapshot

Theoretical insights into structural–electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces

inferred← citeshttps://doi.org/10.1021/acs.est.6b02601openalex-snapshot

Formation of Environmentally Persistent Free Radicals on α-Al2O3

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00328openalex-snapshot

SGMSC: A New Software for Searching the Global-Minimum Structure of Surface-Supported Clusters by the Improved Basin Hopping Algorithm and Embedded Atom Potentials

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b10975openalex-snapshot

Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c01242openalex-snapshot

Revealing the Combustion and Fluorination of Aluminum in HF/O 2 Atmospheres by Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b09303openalex-snapshot

Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b06893openalex-snapshot

Predicting the Strength of Metal–Support Interaction with Computational Descriptors for Adhesion Energies

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b08532openalex-snapshot

Unraveling the Active Site and Mechanism for C–S Bond Activation in Alumina-Supported Pt Catalysts: Ab Initio Insights into Catalytic Desulfurization

inferred← citeshttps://doi.org/10.1021/acscatal.6b01646openalex-snapshot

Sintering of Pt Nanoparticles via Volatile PtO 2 : Simulation and Comparison with Experiments

inferred← citeshttps://doi.org/10.1021/acscatal.9b04239openalex-snapshot

Variation in the In2O3 Crystal Phase Alters Catalytic Performance toward the Reverse Water Gas Shift Reaction

inferred← citeshttps://doi.org/10.1021/acsomega.1c03771openalex-snapshot

Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al 2 O 3

inferred← citeshttps://doi.org/10.1021/acsomega.6c04114openalex-snapshot

Probing α-Al2O3: A Theoretical and Experimental Investigation of Its Optoelectronic, Thermodynamic, and Vibrational Response

inferred← citeshttps://doi.org/10.1021/cr300370hopenalex-snapshot

Mineral–Water Interface Reactions of Actinides

inferred← citeshttps://doi.org/10.1021/cs300178yopenalex-snapshot

Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study

inferred← citeshttps://doi.org/10.1021/jacs.5c12230openalex-snapshot

Plasma Pretreatment of Pt Single-Atom Precursors Supported on Mechanically Activated Al 2 O 3 : Enhanced Performance in Propane Dehydrogenation

inferred← citeshttps://doi.org/10.1021/jp108201fopenalex-snapshot

Hybridization-reactivity relationship in Pb(II) adsorption on α-Al2O3-water interfaces: A DFT Study

inferred← citeshttps://doi.org/10.1021/jp109244copenalex-snapshot

Molecular Dynamics Studies of Interfacial Water at the Alumina Surface

inferred← citeshttps://doi.org/10.1021/jp1092509openalex-snapshot

Cluster-Models for Uranyl(VI) Adsorption on α-Alumina

inferred← citeshttps://doi.org/10.1021/jp1108043openalex-snapshot

Electronic Structure of Metal (M = Au, Pt, Pd, or Ru) Bilayer Modified α-Fe2O3(0001) Surfaces

inferred← citeshttps://doi.org/10.1021/jp203208aopenalex-snapshot

Atomic and Electronic Structures of M (=Ni, Fe, NiFe, or FeNi) Adlayer-Modified α-Al2O3(0001) Catalyst Interface

inferred← citeshttps://doi.org/10.1021/jp2081512openalex-snapshot

Adsorption of Small Palladium Clusters on the α-Al2O3(0001) Surface: A First Principles Study

inferred← citeshttps://doi.org/10.1021/jp3053899openalex-snapshot

Electronic Properties and Reactivity of Simulated Fe3+and Cr3+Substituted α-Al2O3(0001) Surface

inferred← citeshttps://doi.org/10.1021/jp308154popenalex-snapshot

Are Deposited Bimetallic Clusters More Effective for SO3Decomposition? A Systematic Study Using First Principles Theory

inferred← citeshttps://doi.org/10.1021/jp5028349openalex-snapshot

Site-Dependent Lewis Acidity of γ-Al 2 O 3 and Its Impact on Ethanol Dehydration and Etherification

inferred← citeshttps://doi.org/10.1021/jp803540ropenalex-snapshot

Comparison of the Adsorption of Ni, Pd, and Pt on the (0001) Surface of α-Alumina

inferred← citeshttps://doi.org/10.1021/jp807321eopenalex-snapshot

Pb(II) Adsorption on Isostructural Hydrated Alumina and Hematite (0001) Surfaces: A DFT Study

inferred← citeshttps://doi.org/10.1021/jp8076563openalex-snapshot

First-Principles Studies of NOxChemistry on Agn/α-Al2O3

inferred← citeshttps://doi.org/10.1021/jp8105088openalex-snapshot

Spontaneous Formation of Dipolar Metal Nanoclusters

inferred← citeshttps://doi.org/10.1021/la500149sopenalex-snapshot

Influence of Hydrogen Bonding on the Structure of the (001) Corundum–Water Interface. Density Functional Theory Calculations and Monte Carlo Simulations

inferred← citeshttps://doi.org/10.1021/nn103454mopenalex-snapshot

Structure and Orientation of Interfacial Water Determine Atomic Force Microscopy Results: Insights from Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1038/s41524-020-00371-xopenalex-snapshot

Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports

inferred← citeshttps://doi.org/10.1038/s41597-024-03872-2openalex-snapshot

High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications

inferred← citeshttps://doi.org/10.1038/s41929-018-0094-5openalex-snapshot

Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning

inferred← citeshttps://doi.org/10.1039/b907148bopenalex-snapshot

Density functional theory for transition metals and transition metal chemistry

inferred← citeshttps://doi.org/10.1039/c0jm02212hopenalex-snapshot

Diffusion of Al, O, Pt, Hf, and Y atoms on α-Al 2 O 3 (0001): implications for the role of alloying elements in thermal barrier coatings

inferred← citeshttps://doi.org/10.1039/c2cp22712fopenalex-snapshot

Al2O3(1120) surface as a template for the ordered growth of Ni and Co nanoclusters

inferred← citeshttps://doi.org/10.1039/c3cy00965copenalex-snapshot

Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage

inferred← citeshttps://doi.org/10.1039/c4cp01373eopenalex-snapshot

A DFT study on carbon monoxide adsorption onto hydroxylated α-Al 2 O 3 (0001) surfaces

inferred← citeshttps://doi.org/10.1039/c4cp01767fopenalex-snapshot

Morphology and chemical states of size-selected Pt n clusters on an aluminium oxide film on NiAl(110)

inferred← citeshttps://doi.org/10.1039/c4ta00801dopenalex-snapshot

Ab initio DFT+U analysis of oxygen transport in LaCoO 3 : the effect of Co 3+ magnetic states

inferred← citeshttps://doi.org/10.1039/c6ra18326copenalex-snapshot

Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites

inferred← citeshttps://doi.org/10.1039/d2cp05474dopenalex-snapshot

Density functional theory based indicators to predict the corrosion inhibition potentials of ceramic oxides in harsh corrosive media

inferred← citeshttps://doi.org/10.1063/1.3694102openalex-snapshot

Hydrogen fluoride adsorption and reaction on the α-Al2O3(0001) surface: A density functional theory study

inferred← citeshttps://doi.org/10.1063/1.4746117openalex-snapshot

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

inferred← citeshttps://doi.org/10.1073/pnas.1102426108openalex-snapshot

Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory

inferred← citeshttps://doi.org/10.1080/08927022.2017.1285402openalex-snapshot

Systematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite

inferred← citeshttps://doi.org/10.1088/0022-3727/42/12/125302openalex-snapshot

Low-temperature α-alumina thin film growth:ab initiostudies of Al adatom surface migration

inferred← citeshttps://doi.org/10.1088/0022-3727/47/49/495304openalex-snapshot

Purified water etching of native oxides on heteroepitaxial CdTe thin films

inferred← citeshttps://doi.org/10.1088/0953-8984/22/26/263001openalex-snapshot

Atomic resolution non-contact atomic force microscopy of clean metal oxide surfaces

inferred← citeshttps://doi.org/10.1088/1361-651x/ac8172openalex-snapshot

Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis

inferred← citeshttps://doi.org/10.1103/physrevb.81.125423openalex-snapshot

Density functional theory study of clean, hydrated, and defective alumina (11¯02) surfaces

inferred← citeshttps://doi.org/10.1103/physrevb.82.155319openalex-snapshot

Atomic and electronic structures of α-Al2O3 surfaces

inferred← citeshttps://doi.org/10.1103/physrevlett.103.076103openalex-snapshot

Atomic-Scale Structure and Stability of the 31×31R9° Surface of Al2O3(0001)

inferred← citeshttps://doi.org/10.1103/physrevlett.112.146103openalex-snapshot

Mechanism for Limiting Thickness of Thin Oxide Films on Aluminum

inferred← citeshttps://doi.org/10.1103/physrevresearch.4.013232openalex-snapshot

Stability and formation of hydroxylated α−Al2O3(0001) surfaces at high temperatures

inferred← citeshttps://doi.org/10.1109/dod.hpcmp.ugc.2008.79openalex-snapshot

Novel Mechanism for the Dissociation of H2O and the Diffusion of O and H along the aAl2O3 (0001) Surface

inferred← citeshttps://doi.org/10.1134/s1990793113010107openalex-snapshot

Closed model of oxygen recombination on an Al2O3 surface

inferred← citeshttps://doi.org/10.1515/znb-2019-0080openalex-snapshot

Preparation of hexagonal micro-sized α-Al2O3 platelets from a milled Al(OH)3 precursor with NH4F and NH4Cl additives

inferred← citeshttps://doi.org/10.1557/jmr.2008.0188openalex-snapshot

Structure of and ion segregation to an alumina grain boundary: Implications for growth and creep

inferred← citeshttps://doi.org/10.2109/jcersj2.121.278openalex-snapshot

Effect of step edges on the growth of Pt thin films on oxide single-crystal substrates

inferred← citeshttps://doi.org/10.3103/s0027133013010020openalex-snapshot

Modeling of catalytic activity of an Al2O3 surface on the basis of the first principles

inferred← citeshttps://doi.org/10.3390/coatings10020158openalex-snapshot

Influence of Process Conditions on the Growth and Texture of CVD Alpha-Alumina

inferred← citeshttps://doi.org/10.3390/met8070521openalex-snapshot

Substrate-Induced Liquid Layering: A New Insight into the Heterogeneous Nucleation of Liquid Metals

inferred← citeshttps://doi.org/10.3390/min8030091openalex-snapshot

Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces

inferred← citeshttps://doi.org/10.3390/molecules30092067openalex-snapshot

Surface-Dependent Isotopic Adsorption of CO on α-Al2O3: Role of Weak Interactions and Zero-Point Energy

inferred← citeshttps://doi.org/10.70675/fb49a063z819ez4224z89e7z0798d945efb9openalex-snapshot

Etude théorique de l'effet des propriétés acido-basiques de l'alumine-gamma sur la réactivité de nano-agrégats métalliques

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