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Reactive molecular dynamics simulation results of gold-catalyzed ascorbic acid decomposition
Reactive molecular dynamics simulation results of gold-catalyzed ascorbic acid decomposition
Ref: J. Phys. Chem. Lett., 2016, 7 (15), pp 3008–3013.
(A) Sample simulation system for reactive molecular dynamics of gold-catalyzed ascorbic acid decomposition. (B-K) Chemical reaction pathway of molecules physisorbed on a gold nanoparticle is depicted. (L) Surface reaction induced local displacement fields on the nanoparticle for different acid molarities. The gold atoms are colored based on the atomic displacement from an initial unstrained reference. Smaller blue and red spheres show chemisorbed OH ions. Color scheme for A–K: yellow: gold; green: carbon; red: oxygen; blue: hydrogen; pink: oxygen in water; cyan: hydrogen in water.
Reaction pathway of gold-catalyzed ascorbic acid decomposition. For clarity, only the trajectory of a representative ascorbic acid and water molecule are shown. The movie shows the formation of OH– ion at a corner site of a gold nanoparticle. The pathway involves co-physisorption of a water molecule and the acid, and dissociation of the adsorbed water molecule into H+ and OH– ions aided by an oxygen atom on the acid molecule. The dissociated OH– ion chemically binds to the corner site that induces a strain on the gold lattice. Visualization using VMD.
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