期刊
MOLECULAR SIMULATION
卷 33, 期 4-5, 页码 429-436出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020601154207
关键词
electrochemistry; density functional theory; water activation; metal surfaces
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.
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