TY - JOUR
T1 - Modeling the electrified solid-liquid interface
AU - Rossmeisl, Jan
AU - Skulason, Egill
AU - Björketun, Mårten
AU - Tripkovic, Vladimir
AU - Nørskov, Jens Kehlet
PY - 2008
Y1 - 2008
N2 - A detailed atomistic model based on density functional theory calculations is presented of the charged solid-electrolyte interface. Having protons solvated in a water bilayer outside a Pt(111) slab with excess electrons, we show how the interface capacitance is well described and how the work function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky reaction for hydrogen oxidation over a Pt(111) electrode as an example. (C) 2008 Elsevier B. V. All rights reserved.
AB - A detailed atomistic model based on density functional theory calculations is presented of the charged solid-electrolyte interface. Having protons solvated in a water bilayer outside a Pt(111) slab with excess electrons, we show how the interface capacitance is well described and how the work function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky reaction for hydrogen oxidation over a Pt(111) electrode as an example. (C) 2008 Elsevier B. V. All rights reserved.
U2 - 10.1016/j.cplett.2008.10.024
DO - 10.1016/j.cplett.2008.10.024
M3 - Journal article
SN - 0009-2614
VL - 466
SP - 68
EP - 71
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -