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• W1997756444 startingPage "429" @default.
• W1997756444 abstract "First principles periodic density functional theory (DFT) has been applied to simulate the electrochemical interface between water and various (111) metal surfaces. The chemistry of water at these electrified interfaces is simulated and the parameters relevant to the macroscopic behavior of the interface, such as the capacitance and the potential of zero charge (PZC) are examined. In addition, we examine the influence of co-adsorbed CO upon the equilibrium potential for the activation of water over Pt(111). We find that for copper and platinum there is a potential window over which water is inert, but on Ni(111) water is always found in some dissociated form (as adsorbed OH* or H*, depending on the applied potential). Furthermore, the relaxation of water molecules via the flip/flop rotation is an important contribution to the interfacial capacitance. Our calculations for the coadsorbed H2O/CO system indicate that the adsorption of CO affects the binding energy of OH, such that water activation occurs at a higher equilibrium potential." @default.
• W1997756444 created "2016-06-24" @default.
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• W1997756444 date "2007-04-01" @default.
• W1997756444 modified "2023-10-17" @default.
• W1997756444 title "<i>Ab initio</i>simulations of the electrochemical activation of water" @default.
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• W1997756444 doi "https://doi.org/10.1080/08927020601154207" @default.
• W1997756444 hasPublicationYear "2007" @default.
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