Ab initio simulations of the electrochemical activation of water

C. D. Taylor, Michael John Janik, M. Neurock, R. G. Kelly

Research output: Contribution to journalArticle

12 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)429-436
Number of pages8
JournalMolecular Simulation
Volume33
Issue number4-5
DOIs
StatePublished - Apr 1 2007

Fingerprint

Activation
Chemical activation
activation
Water
water
Carbon Monoxide
Simulation
simulation
Capacitance
capacitance
flip-flops
Platinum
Flip flop circuits
Binding Energy
Flip
First-principles
Binding energy
Density Functional
Adsorption
Copper

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Taylor, C. D. ; Janik, Michael John ; Neurock, M. ; Kelly, R. G. / Ab initio simulations of the electrochemical activation of water. In: Molecular Simulation. 2007 ; Vol. 33, No. 4-5. pp. 429-436.
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Ab initio simulations of the electrochemical activation of water. / Taylor, C. D.; Janik, Michael John; Neurock, M.; Kelly, R. G.

In: Molecular Simulation, Vol. 33, No. 4-5, 01.04.2007, p. 429-436.

Research output: Contribution to journalArticle

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