A review describing recent developments in the theoretical description of molecular and atomic interactions occurring at the interface between an aqueous solution and a metal surface. The effect of solvent upon reaction kinetics and thermodynamics is the result of steric, as well as electrostatic participation. We describe theoretical developments in the description of isolated, film, cluster and condensed phase models of water molecules on metal surfaces, electron and ion transfer between adsorbed and solution particles and the metal surface, chemical transformations of water on metal surfaces, and theoretical investigations of catalytic and electrocatalytic processes at the metal/water interface.

Theoretical insights into the structure and reactivity of the aqueous/metal interface

The electroreduction of O2 on the Pt(111) surface is studied with Car-Parrinello molecular dynamics simulations of O2/Pt(111), O2 + H+(H2O)3/Pt(111), and O2 + H+(H2O)3 + e-/ Pt(111). Starting from ...

Roles of proton and electric field in the electroreduction of O2 on Pt(111) surfaces: Results of an ab-initio molecular dynamics study

Oxidation kinetics of Ni-Al (100) alloy surface is investigated at low temperatures (300--600 K) and at different gas pressures using molecular dynamics (MD) simulations with dynamic charge transfer between atoms. Monte Carlo simulations employing the bond order simulation model are used to generate the surface segregated minimum energy initial alloy configurations for use in the MD simulations. In the simulated temperature-pressure-composition regime for Ni-Al alloys, we find that the oxide growth curves follow a logarithmic law beyond an initial transient regime. The oxidation rates for Ni-Al alloys were found to decrease with increasing Ni composition. Structure and dynamical correlations in the metal/oxide/gas environments are used to gain insights into the evolution and morphology of the growing oxide film. Oxidation of Ni-Al alloys is characterized by the absence of Ni-O bond formation. Oxide films formed on the various simulated metal surfaces are amorphous in nature and have a limiting thickness ranging from $\ensuremath{\sim}1.7\text{ }\text{nm}$ for pure Al to 1.1 nm for 15% Ni-Al surfaces. Oxide scale analysis indicates significant charge transfer as well as variation in the morphology and structure of the oxide film formed on pure Al and 5% Ni-Al alloy. For oxide scales thicker than 1 nm, the oxide structure in case of pure Al exhibits a mixed tetrahedral $({\text{AlO}}_{4}\ensuremath{\sim}37%)$ and octahedral $({\text{AlO}}_{6}\ensuremath{\sim}19%)$ environment, whereas the oxide scale on Ni-Al alloy surface is almost entirely composed of tetrahedral environment $({\text{AlO}}_{4}\ensuremath{\sim}60%)$ with very little ${\text{AlO}}_{6}$ $(l1%)$. The oxide growth kinetic curves are fitted to Arrhenius-type plots to get an estimate of the activation energy barriers for metal oxidation. The activation energy barrier for oxidation on pure Al was found to be 0.3 eV lower than that on 5% Ni-Al surface. Atomistic observations as well as calculated dynamical correlation functions indicate a layer by layer growth on pure Al, whereas a transition from an initial island growth mode $(l75\text{ }\text{ps})$ to a layer by layer mode $(g100\text{ }\text{ps})$ occurs in case of 5% Ni-Al alloy. The oxide growth on both pure Al and Ni-Al alloy surfaces occurs by inward anion and outward cation diffusions. The cation diffusion in both the cases is similar, whereas the anion diffusion in case of 5% Ni-Al is 25% lower than pure Al, thereby resulting in reduced self-limiting thickness of oxide scale on the alloy surface. The simulation findings agree well with previously reported experimental observations of oxidation on Ni-Al alloy surface.

Molecular dynamics simulation study of nanoscale passive oxide growth on Ni-Al alloy surfaces at low temperatures

Monte Carlo simulation of CO and O coadsorption and reaction on Pt(1 1 1)

Unraveling the complex interaction between catalysts and reactants under operandoconditionsisakeysteptowardgainingfundamentalinsightincatalysisWereport the evolution of the structure and chemical composition of size-selected micellar Pt nanoparticles(∼1nm)supportedonnanocrystalline γ-Al2O3duringthecatalyticoxidation of 2-propanol using X-ray absorption fine-structure spectroscopy Platinum oxides were found to be the active species for the partial oxidation of 2-propanol ( 140 � C) is initially catalyzed by oxygen-covered metallic Pt nanoparticles, which were found to regrow a thin surface oxide layer above 200 � C The intermediate reaction regime, where the partial and complete oxidation pathways coexist, is characterized by the decomposition of the Pt oxide species due to the production of reducing intermediates and the blocking of O2 adsorption sites on the nanoparticle surface The high catalytic activity and low onset reaction temperature displayed by our small Pt particles for the oxidation of 2-propanol is attributed to the large amount of edge and corner sites available, which facilitate the formation of reactive surface oxides Our findings highlight the decisive role of the nanoparticle structure and chemical state in oxidation catalytic reactions

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Structure, Chemical Composition, And Reactivity Correlations during the In Situ Oxidation of 2-Propanol

Dynamic Monte Carlo simulations of O2 adsorption and reaction on Pt(1 1 1)

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Dynamic Monte Carlo simulations of O2 adsorption and reaction on Pt(1 1 1)