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Solvated protons in density functional theory - A few examples

P. Quaino ; N. B. Luque ; G. Soldano ; R. Nazmutdinov ; E. Santos ; T. Roman ; Angelica Lundin (Institutionen för kemi- och bioteknik, Polymerteknologi) ; A. Gross ; W. Schmickler
Electrochimica Acta (0013-4686). Vol. 105 (2013), p. 248-253.
[Artikel, refereegranskad vetenskaplig]

We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.

Nyckelord: DFT, Proton, Water bilayer, Zundel ion, Eigen ion

Denna post skapades 2013-09-23.
CPL Pubid: 183820


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Polymerteknologi (2005-2014)



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